6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C24H21N5O5 — CID 167774414

IUPAC6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1ccc2n[nH]c(=O)n2c1)N1C[C@@H]2CCCN(C(=O)c3cc(=O)c4ccccc4o3)[C@@H]2C1
InChIInChI=1S/C24H21N5O5/c30-18-10-20(34-19-6-2-1-5-16(18)19)23(32)28-9-3-4-14-11-27(13-17(14)28)22(31)15-7-8-21-25-26-24(33)29(21)12-15/h1-2,5-8,10,12,14,17H,3-4,9,11,13H2,(H,26,33)/t14-,17+/m0/s1
InChIKeyCVUVQMIESYFPDU-WMLDXEAASA-N
MW459.46 g/mol
LogP1.51
Rot. Bonds2

About 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 167774414) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID167774414
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1ccc2n[nH]c(=O)n2c1)N1C[C@@H]2CCCN(C(=O)c3cc(=O)c4ccccc4o3)[C@@H]2C1
InChIInChI=1S/C24H21N5O5/c30-18-10-20(34-19-6-2-1-5-16(18)19)23(32)28-9-3-4-14-11-27(13-17(14)28)22(31)15-7-8-21-25-26-24(33)29(21)12-15/h1-2,5-8,10,12,14,17H,3-4,9,11,13H2,(H,26,33)/t14-,17+/m0/s1
InChIKeyCVUVQMIESYFPDU-WMLDXEAASA-N
XLogP1.51
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 167774414) is 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(c1ccc2n[nH]c(=O)n2c1)N1C[C@@H]2CCCN(C(=O)c3cc(=O)c4ccccc4o3)[C@@H]2C1.
What is the InChIKey of 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CVUVQMIESYFPDU-WMLDXEAASA-N. The full InChI is InChI=1S/C24H21N5O5/c30-18-10-20(34-19-6-2-1-5-16(18)19)23(32)28-9-3-4-14-11-27(13-17(14)28)22(31)15-7-8-21-25-26-24(33)29(21)12-15/h1-2,5-8,10,12,14,17H,3-4,9,11,13H2,(H,26,33)/t14-,17+/m0/s1.
What are the key properties of 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 459.46 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,7aS)-1-(4-oxochromene-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 167774414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).