17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione

C29H32ClN5O6 — CID 137343459

IUPAC17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1nn(C)c(C)c1Cl)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
InChIInChI=1S/C29H32ClN5O6/c1-17-27(30)28(33-34(17)2)29(38)35-10-4-11-41-24-13-18(5-8-23(24)39-3)21-15-25(36)32-22-14-19(6-7-20(21)22)40-12-9-31-26(37)16-35/h5-8,13-14,21H,4,9-12,15-16H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyAUDUCWJVNFSOBO-UHFFFAOYSA-N
MW582.06 g/mol
LogP3.28
Rot. Bonds2

About 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione

17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione (PubChem CID 137343459) has the molecular formula C29H32ClN5O6 and a molecular weight of 582.06 g/mol. Its IUPAC name is 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione.

Molecular Properties

Compound Name17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
PubChem CID137343459
Molecular FormulaC29H32ClN5O6
Molecular Weight582.06 g/mol
Exact Mass581.20
IUPAC Name17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1nn(C)c(C)c1Cl)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
InChIInChI=1S/C29H32ClN5O6/c1-17-27(30)28(33-34(17)2)29(38)35-10-4-11-41-24-13-18(5-8-23(24)39-3)21-15-25(36)32-22-14-19(6-7-20(21)22)40-12-9-31-26(37)16-35/h5-8,13-14,21H,4,9-12,15-16H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyAUDUCWJVNFSOBO-UHFFFAOYSA-N
XLogP3.28
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.06
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione with MolForge

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Related Compounds

23-methoxy-17-(pyridine-4-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137343175
17-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137341004
23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137340415
17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
CID 137342178
24-methoxy-17-(2-thiophen-2-ylacetyl)-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
CID 137340390
(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 157011880
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 164638850
8-(3-chloro-4-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 17285471
4-(3,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 3158483
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554
(2S,6R)-17-methoxy-12-(1-methylindazole-3-carbonyl)-4-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 156584816
(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135105812

Frequently Asked Questions

What is the IUPAC name of 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?
The IUPAC name of 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione (CID 137343459) is 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione.
What is the SMILES notation for 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?
The canonical SMILES for 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione is COc1ccc2cc1OCCCN(C(=O)c1nn(C)c(C)c1Cl)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23.
What is the InChIKey of 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?
The InChIKey is AUDUCWJVNFSOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O6/c1-17-27(30)28(33-34(17)2)29(38)35-10-4-11-41-24-13-18(5-8-23(24)39-3)21-15-25(36)32-22-14-19(6-7-20(21)22)40-12-9-31-26(37)16-35/h5-8,13-14,21H,4,9-12,15-16H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?
17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione has a molecular weight of 582.06 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione is sourced from PubChem (CID 137343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).