1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one

C19H32N4O — CID 126462601

IUPAC1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1[nH]cnc1CN1CC[C@H]2[C@H](CCCN2C(=O)CC(C)(C)C)C1
InChIInChI=1S/C19H32N4O/c1-14-16(21-13-20-14)12-22-9-7-17-15(11-22)6-5-8-23(17)18(24)10-19(2,3)4/h13,15,17H,5-12H2,1-4H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyYCAQQSXOFDOGLW-WBVHZDCISA-N
MW332.49 g/mol
LogP2.97
Rot. Bonds3

About 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one

1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 126462601) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID126462601
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1[nH]cnc1CN1CC[C@H]2[C@H](CCCN2C(=O)CC(C)(C)C)C1
InChIInChI=1S/C19H32N4O/c1-14-16(21-13-20-14)12-22-9-7-17-15(11-22)6-5-8-23(17)18(24)10-19(2,3)4/h13,15,17H,5-12H2,1-4H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyYCAQQSXOFDOGLW-WBVHZDCISA-N
XLogP2.97
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one (CID 126462601) is 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one is Cc1[nH]cnc1CN1CC[C@H]2[C@H](CCCN2C(=O)CC(C)(C)C)C1.
What is the InChIKey of 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is YCAQQSXOFDOGLW-WBVHZDCISA-N. The full InChI is InChI=1S/C19H32N4O/c1-14-16(21-13-20-14)12-22-9-7-17-15(11-22)6-5-8-23(17)18(24)10-19(2,3)4/h13,15,17H,5-12H2,1-4H3,(H,20,21)/t15-,17+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one?
1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 332.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 126462601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).