1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid

C29H30ClN9O4 — CID 131635541

IUPAC1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid
SMILESC[C@@H]1CCC[C@H](N2CNC(c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C29H30ClN9O4/c1-16-4-3-5-25(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-24(19)39-14-23(29(42)43)35-36-39/h6-11,13-14,16,20,25,32H,3-5,12,15H2,1-2H3,(H,34,41)(H,42,43)/t16-,20?,25+/m1/s1
InChIKeyYGGARDWVKBEPOV-IYQUESSASA-N
MW604.07 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid

1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid (PubChem CID 131635541) has the molecular formula C29H30ClN9O4 and a molecular weight of 604.07 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid
PubChem CID131635541
Molecular FormulaC29H30ClN9O4
Molecular Weight604.07 g/mol
Exact Mass603.21
IUPAC Name1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid
SMILESC[C@@H]1CCC[C@H](N2CNC(c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C29H30ClN9O4/c1-16-4-3-5-25(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-24(19)39-14-23(29(42)43)35-36-39/h6-11,13-14,16,20,25,32H,3-5,12,15H2,1-2H3,(H,34,41)(H,42,43)/t16-,20?,25+/m1/s1
InChIKeyYGGARDWVKBEPOV-IYQUESSASA-N
XLogP3.73
TPSA160.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.07
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid (CID 131635541) is 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid is C[C@@H]1CCC[C@H](N2CNC(c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid?
The InChIKey is YGGARDWVKBEPOV-IYQUESSASA-N. The full InChI is InChI=1S/C29H30ClN9O4/c1-16-4-3-5-25(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-24(19)39-14-23(29(42)43)35-36-39/h6-11,13-14,16,20,25,32H,3-5,12,15H2,1-2H3,(H,34,41)(H,42,43)/t16-,20?,25+/m1/s1.
What are the key properties of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid?
1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid has a molecular weight of 604.07 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-1,3-diazinan-4-yl]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 131635541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).