(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H27N3O2 — CID 97239150

IUPAC(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(C)c2cc(C(=O)N3CC[C@H]4[C@@H](CCC(=O)N4C4CC4)C3)[nH]c2c1
InChIInChI=1S/C22H27N3O2/c1-13-9-14(2)17-11-19(23-18(17)10-13)22(27)24-8-7-20-15(12-24)3-6-21(26)25(20)16-4-5-16/h9-11,15-16,20,23H,3-8,12H2,1-2H3/t15-,20-/m0/s1
InChIKeyWBMWIDOHCYDNPT-YWZLYKJASA-N
MW365.48 g/mol
LogP3.40
Rot. Bonds2

About (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 97239150) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID97239150
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(C)c2cc(C(=O)N3CC[C@H]4[C@@H](CCC(=O)N4C4CC4)C3)[nH]c2c1
InChIInChI=1S/C22H27N3O2/c1-13-9-14(2)17-11-19(23-18(17)10-13)22(27)24-8-7-20-15(12-24)3-6-21(26)25(20)16-4-5-16/h9-11,15-16,20,23H,3-8,12H2,1-2H3/t15-,20-/m0/s1
InChIKeyWBMWIDOHCYDNPT-YWZLYKJASA-N
XLogP3.40
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 75387005
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-2-methylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97250823
4-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl)-1H-pyrrole-2-carboxamide
CID 166191338
(2-cyclobutylpyrrolidin-1-yl)-(4,6-dimethyl-1H-indol-2-yl)methanone
CID 91642214
(4,6-dimethyl-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581120
(2S)-4-(4,6-dimethyl-1H-indole-2-carbonyl)morpholine-2-carboxylic acid
CID 124694567
4-(4,6-dimethyl-1H-indole-2-carbonyl)morpholine-2-carboxylic acid
CID 119239311
(2R)-4-(4,6-dimethyl-1H-indole-2-carbonyl)morpholine-2-carboxylic acid
CID 124694565
2-[4-(4,6-dimethyl-1H-indole-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248179
(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 99825939
(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97239144
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-3-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97330047

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 97239150) is (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(C)c2cc(C(=O)N3CC[C@H]4[C@@H](CCC(=O)N4C4CC4)C3)[nH]c2c1.
What is the InChIKey of (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WBMWIDOHCYDNPT-YWZLYKJASA-N. The full InChI is InChI=1S/C22H27N3O2/c1-13-9-14(2)17-11-19(23-18(17)10-13)22(27)24-8-7-20-15(12-24)3-6-21(26)25(20)16-4-5-16/h9-11,15-16,20,23H,3-8,12H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 365.48 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 97239150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).