N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide

C48H48N8O6 — CID 56669462

IUPACN-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)c1cc2ccccc2[nH]1.O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1cc2ccccc2[nH]1
InChIInChI=1S/2C24H24N4O3/c2*29-22-14-21-19(26-23(30)20-13-17-9-4-5-10-18(17)25-20)11-6-12-27(21)24(31)28(22)15-16-7-2-1-3-8-16/h2*1-5,7-10,13,19,21,25H,6,11-12,14-15H2,(H,26,30)/t2*19-,21+/m10/s1
InChIKeySEBUQFVULNPRPC-LPMFVXRCSA-N
MW832.96 g/mol
LogP6.57
Rot. Bonds8

About N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide

N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide (PubChem CID 56669462) has the molecular formula C48H48N8O6 and a molecular weight of 832.96 g/mol. Its IUPAC name is N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide
PubChem CID56669462
Molecular FormulaC48H48N8O6
Molecular Weight832.96 g/mol
Exact Mass832.37
IUPAC NameN-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)c1cc2ccccc2[nH]1.O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1cc2ccccc2[nH]1
InChIInChI=1S/2C24H24N4O3/c2*29-22-14-21-19(26-23(30)20-13-17-9-4-5-10-18(17)25-20)11-6-12-27(21)24(31)28(22)15-16-7-2-1-3-8-16/h2*1-5,7-10,13,19,21,25H,6,11-12,14-15H2,(H,26,30)/t2*19-,21+/m10/s1
InChIKeySEBUQFVULNPRPC-LPMFVXRCSA-N
XLogP6.57
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

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CID 16739265
Cmdc.202100576, 23c
CID 146362884
Cmdc.202100576, 23e
CID 146362775
N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide
CID 127046922
N-[4-[[(10R)-2-oxo-3-propyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]-propylamino]butyl]-1H-indole-2-carboxamide
CID 137653034
2-((11aS)-5-(4-fluorophenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)-N-(3-morpholinopropyl)benzamide
CID 16405539
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CID 44591889
5-fluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide
CID 46938432
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide
CID 46938535
5-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide
CID 46938537
N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
CID 49864030
1-ethyl-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 118717405

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide (CID 56669462) is N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide is O=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)c1cc2ccccc2[nH]1.O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is SEBUQFVULNPRPC-LPMFVXRCSA-N. The full InChI is InChI=1S/2C24H24N4O3/c2*29-22-14-21-19(26-23(30)20-13-17-9-4-5-10-18(17)25-20)11-6-12-27(21)24(31)28(22)15-16-7-2-1-3-8-16/h2*1-5,7-10,13,19,21,25H,6,11-12,14-15H2,(H,26,30)/t2*19-,21+/m10/s1.
What are the key properties of N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide?
N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 832.96 g/mol, XLogP of 6.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 56669462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).