1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide

C25H25N7O6 — CID 11911512

IUPAC1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](n4nnc(C(N)=O)c4C(N)=O)C[C@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C25H25N7O6/c1-37-14-4-5-15(19(11-14)38-2)12-3-6-17-16(9-12)25(36)31-8-7-13(10-18(31)24(35)28-17)32-21(23(27)34)20(22(26)33)29-30-32/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H2,26,33)(H2,27,34)(H,28,35)/t13-,18-/m0/s1
InChIKeyCNHWSUVVFDDOFF-UGSOOPFHSA-N
MW519.52 g/mol
LogP0.96
Rot. Bonds6

About 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide

1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide (PubChem CID 11911512) has the molecular formula C25H25N7O6 and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide
PubChem CID11911512
Molecular FormulaC25H25N7O6
Molecular Weight519.52 g/mol
Exact Mass519.19
IUPAC Name1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](n4nnc(C(N)=O)c4C(N)=O)C[C@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C25H25N7O6/c1-37-14-4-5-15(19(11-14)38-2)12-3-6-17-16(9-12)25(36)31-8-7-13(10-18(31)24(35)28-17)32-21(23(27)34)20(22(26)33)29-30-32/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H2,26,33)(H2,27,34)(H,28,35)/t13-,18-/m0/s1
InChIKeyCNHWSUVVFDDOFF-UGSOOPFHSA-N
XLogP0.96
TPSA184.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide?
The IUPAC name of 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide (CID 11911512) is 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide?
The canonical SMILES for 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide is COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](n4nnc(C(N)=O)c4C(N)=O)C[C@H]2C(=O)N3)c(OC)c1.
What is the InChIKey of 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide?
The InChIKey is CNHWSUVVFDDOFF-UGSOOPFHSA-N. The full InChI is InChI=1S/C25H25N7O6/c1-37-14-4-5-15(19(11-14)38-2)12-3-6-17-16(9-12)25(36)31-8-7-13(10-18(31)24(35)28-17)32-21(23(27)34)20(22(26)33)29-30-32/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H2,26,33)(H2,27,34)(H,28,35)/t13-,18-/m0/s1.
What are the key properties of 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide?
1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide has a molecular weight of 519.52 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 11911512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).