N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C40H53N5O7S — CID 159767432

IUPACN-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
InChIInChI=1S/C40H53N5O7S/c1-25-9-13-32-27(18-25)8-7-17-40(32)23-45-20-29-10-12-30(29)35(50-5)16-15-34(49-4)26(2)22-53(48,43-38(47)31-21-44(3)41-39(31)51-6)42-37(46)28-11-14-36(52-24-40)33(45)19-28/h9,11,13-14,18-19,21,26,29-30,34-35H,7-8,10,12,15-17,20,22-24H2,1-6H3,(H,42,43,46,47,48)/t26-,29+,30-,34+,35+,40+,53?/m1/s1
InChIKeyAMAAVNYZWLSNHA-ADCBBENSSA-N
MW747.96 g/mol
LogP5.65
Rot. Bonds5

About N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 159767432) has the molecular formula C40H53N5O7S and a molecular weight of 747.96 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID159767432
Molecular FormulaC40H53N5O7S
Molecular Weight747.96 g/mol
Exact Mass747.37
IUPAC NameN-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
InChIInChI=1S/C40H53N5O7S/c1-25-9-13-32-27(18-25)8-7-17-40(32)23-45-20-29-10-12-30(29)35(50-5)16-15-34(49-4)26(2)22-53(48,43-38(47)31-21-44(3)41-39(31)51-6)42-37(46)28-11-14-36(52-24-40)33(45)19-28/h9,11,13-14,18-19,21,26,29-30,34-35H,7-8,10,12,15-17,20,22-24H2,1-6H3,(H,42,43,46,47,48)/t26-,29+,30-,34+,35+,40+,53?/m1/s1
InChIKeyAMAAVNYZWLSNHA-ADCBBENSSA-N
XLogP5.65
TPSA133.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-[(3R,6R,7S,9S,13S,14S,25S)-11-hydroxy-7-methoxy-7',14-dimethyl-16,18-dioxospiro[12,23-dioxa-16λ6-thia-1,17-diazapentacyclo[17.7.2.03,6.09,13.022,27]octacosa-16,19(28),20,22(27)-tetraene-25,4'-2,3-dihydro-1H-naphthalene]-16-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 159337597
N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 160566287
N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 160791072
(3'R,4S,7'S,8'E,11'S,13'R)-7'-methoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
CID 159431748
N-[(3'R,4S,6'R,7'S,8'E,10'R)-7-chloro-7',10'-dimethoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 146261533
N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-ethoxy-1-methylpyrazole-4-carboxamide
CID 154977164
N-[(3'R,4S,6'R,7'S,8'S,9'Z,11'S)-7-chloro-7',8'-dihydroxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'R,9'Z,11'S)-7-chloro-7',8'-dihydroxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'S,9'Z,11'S)-7-chloro-7',8'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'S,7'E,9'Z,11'S)-7-chloro-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,9,13,16(25),17,19(24)-hexaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 159739705
N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-methyl-7'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154977158
N-[(8'E)-7-chloro-10'-hydroxy-7'-methoxy-11',12'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154977167
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide
CID 158597997
methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamoyl]-1-methylpyrrole-2-carboxylate
CID 159975979
N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methoxypiperidin-1-yl)-1-methylpyrazole-4-carboxamide
CID 146261434

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 159767432) is N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.
What is the InChIKey of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is AMAAVNYZWLSNHA-ADCBBENSSA-N. The full InChI is InChI=1S/C40H53N5O7S/c1-25-9-13-32-27(18-25)8-7-17-40(32)23-45-20-29-10-12-30(29)35(50-5)16-15-34(49-4)26(2)22-53(48,43-38(47)31-21-44(3)41-39(31)51-6)42-37(46)28-11-14-36(52-24-40)33(45)19-28/h9,11,13-14,18-19,21,26,29-30,34-35H,7-8,10,12,15-17,20,22-24H2,1-6H3,(H,42,43,46,47,48)/t26-,29+,30-,34+,35+,40+,53?/m1/s1.
What are the key properties of N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 747.96 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3'R,4S,6'R,7'S,10'S,11'S)-7',10'-dimethoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 159767432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).