(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H26N4O2 — CID 164630375

IUPAC(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@@H]2CN(C(=O)c3cccc4[nH]c(C)nc34)CC[C@@H]21
InChIInChI=1S/C20H26N4O2/c1-3-10-24-17-9-11-23(12-14(17)7-8-18(24)25)20(26)15-5-4-6-16-19(15)22-13(2)21-16/h4-6,14,17H,3,7-12H2,1-2H3,(H,21,22)/t14-,17+/m1/s1
InChIKeyPKDSJTPHQCKYJL-PBHICJAKSA-N
MW354.45 g/mol
LogP2.73
Rot. Bonds3

About (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164630375) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164630375
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@@H]2CN(C(=O)c3cccc4[nH]c(C)nc34)CC[C@@H]21
InChIInChI=1S/C20H26N4O2/c1-3-10-24-17-9-11-23(12-14(17)7-8-18(24)25)20(26)15-5-4-6-16-19(15)22-13(2)21-16/h4-6,14,17H,3,7-12H2,1-2H3,(H,21,22)/t14-,17+/m1/s1
InChIKeyPKDSJTPHQCKYJL-PBHICJAKSA-N
XLogP2.73
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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10-[2-(Dimethylamino)ethylamino]-15-methyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164630375) is (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@@H]2CN(C(=O)c3cccc4[nH]c(C)nc34)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PKDSJTPHQCKYJL-PBHICJAKSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-10-24-17-9-11-23(12-14(17)7-8-18(24)25)20(26)15-5-4-6-16-19(15)22-13(2)21-16/h4-6,14,17H,3,7-12H2,1-2H3,(H,21,22)/t14-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164630375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).