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

C19H25N5O2 — CID 56885242

IUPAC(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CC[C@H]21
InChIInChI=1S/C19H25N5O2/c1-2-3-9-24-17-8-10-23(12-14(17)5-7-18(24)25)19(26)13-4-6-15-16(11-13)21-22-20-15/h4,6,11,14,17H,2-3,5,7-10,12H2,1H3,(H,20,21,22)/t14-,17+/m0/s1
InChIKeyAUTCNEYBJCBQPC-WMLDXEAASA-N
MW355.44 g/mol
LogP2.21
Rot. Bonds4

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

(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56885242) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56885242
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CC[C@H]21
InChIInChI=1S/C19H25N5O2/c1-2-3-9-24-17-8-10-23(12-14(17)5-7-18(24)25)19(26)13-4-6-15-16(11-13)21-22-20-15/h4,6,11,14,17H,2-3,5,7-10,12H2,1H3,(H,20,21,22)/t14-,17+/m0/s1
InChIKeyAUTCNEYBJCBQPC-WMLDXEAASA-N
XLogP2.21
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aS,8aR)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913445
(4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56909236
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(4-methylphenyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56852465
(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908673
(4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908507
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56885242) is (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AUTCNEYBJCBQPC-WMLDXEAASA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-3-9-24-17-8-10-23(12-14(17)5-7-18(24)25)19(26)13-4-6-15-16(11-13)21-22-20-15/h4,6,11,14,17H,2-3,5,7-10,12H2,1H3,(H,20,21,22)/t14-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 355.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56885242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).