N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide

C35H48ClN3O6S — CID 155224563

IUPACN-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide
SMILESCC[C@@H]1C[C@@H](OC)CCCCCS(=O)(NC(=O)CCOC)=NC(=O)c2ccc3c(c2)N(C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C35H48ClN3O6S/c1-4-25-19-29(44-3)10-6-5-7-18-46(42,37-33(40)15-17-43-2)38-34(41)27-11-14-32-31(21-27)39(22-25)23-35(24-45-32)16-8-9-26-20-28(36)12-13-30(26)35/h11-14,20-21,25,29H,4-10,15-19,22-24H2,1-3H3,(H,37,38,40,41,42)/t25-,29+,35+,46?/m1/s1
InChIKeyRTQCBKQKRGLDFA-VPUCIPPASA-N
MW674.30 g/mol
LogP6.49
Rot. Bonds6

About N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide

N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide (PubChem CID 155224563) has the molecular formula C35H48ClN3O6S and a molecular weight of 674.30 g/mol. Its IUPAC name is N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide
PubChem CID155224563
Molecular FormulaC35H48ClN3O6S
Molecular Weight674.30 g/mol
Exact Mass673.30
IUPAC NameN-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide
SMILESCC[C@@H]1C[C@@H](OC)CCCCCS(=O)(NC(=O)CCOC)=NC(=O)c2ccc3c(c2)N(C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C35H48ClN3O6S/c1-4-25-19-29(44-3)10-6-5-7-18-46(42,37-33(40)15-17-43-2)38-34(41)27-11-14-32-31(21-27)39(22-25)23-35(24-45-32)16-8-9-26-20-28(36)12-13-30(26)35/h11-14,20-21,25,29H,4-10,15-19,22-24H2,1-3H3,(H,37,38,40,41,42)/t25-,29+,35+,46?/m1/s1
InChIKeyRTQCBKQKRGLDFA-VPUCIPPASA-N
XLogP6.49
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.30
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide
CID 156907876
N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-phenylpropanamide
CID 146260990
N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide
CID 156907882
N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-methyl-1,3-thiazol-5-yl)propanamide
CID 146261053
N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]oxetane-3-carboxamide
CID 146260992
3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]propanamide
CID 157462620
2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide
CID 157253592
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
1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-fluorophenyl)methyl]urea
CID 146261228
(2-methylpyrazol-3-yl)methyl N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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]carbamate
CID 146260884
(3'R,4S,6'R,7'S,13'S)-7-chloro-7'-methoxy-13'-oxo-13'-(2-oxobutyl)spiro[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]-15'-one
CID 158053282
N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide
CID 146261491

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide?
The IUPAC name of N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide (CID 155224563) is N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide is CC[C@@H]1C[C@@H](OC)CCCCCS(=O)(NC(=O)CCOC)=NC(=O)c2ccc3c(c2)N(C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide?
The InChIKey is RTQCBKQKRGLDFA-VPUCIPPASA-N. The full InChI is InChI=1S/C35H48ClN3O6S/c1-4-25-19-29(44-3)10-6-5-7-18-46(42,37-33(40)15-17-43-2)38-34(41)27-11-14-32-31(21-27)39(22-25)23-35(24-45-32)16-8-9-26-20-28(36)12-13-30(26)35/h11-14,20-21,25,29H,4-10,15-19,22-24H2,1-3H3,(H,37,38,40,41,42)/t25-,29+,35+,46?/m1/s1.
What are the key properties of N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide?
N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide has a molecular weight of 674.30 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S,20S)-7'-chloro-3-ethyl-5-methoxy-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-11,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-3-methoxypropanamide is sourced from PubChem (CID 155224563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).