(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H28N4O — CID 56900906

IUPAC(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CC[C@H]21
InChIInChI=1S/C20H28N4O/c1-2-3-11-24-18-10-12-23(13-15(18)8-9-20(24)25)14-19-21-16-6-4-5-7-17(16)22-19/h4-7,15,18H,2-3,8-14H2,1H3,(H,21,22)/t15-,18+/m0/s1
InChIKeyAAFFPZGRZNDVMJ-MAUKXSAKSA-N
MW340.47 g/mol
LogP3.18
Rot. Bonds5

About (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56900906) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56900906
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CC[C@H]21
InChIInChI=1S/C20H28N4O/c1-2-3-11-24-18-10-12-23(13-15(18)8-9-20(24)25)14-19-21-16-6-4-5-7-17(16)22-19/h4-7,15,18H,2-3,8-14H2,1H3,(H,21,22)/t15-,18+/m0/s1
InChIKeyAAFFPZGRZNDVMJ-MAUKXSAKSA-N
XLogP3.18
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553813
(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate
CID 67946488
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70740562
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898901
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
CID 154924128
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116816
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42434571

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56900906) is (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AAFFPZGRZNDVMJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-3-11-24-18-10-12-23(13-15(18)8-9-20(24)25)14-19-21-16-6-4-5-7-17(16)22-19/h4-7,15,18H,2-3,8-14H2,1H3,(H,21,22)/t15-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56900906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).