(2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one

C31H41N3O3 — CID 177299566

About (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one

(2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one (PubChem CID 177299566) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one.

Molecular Properties

• Compound Name: (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one
• PubChem CID: 177299566
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one
• SMILES: Cc1cc(C)c(CN2CC3(CC3)c3cc4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)C4)c(=O)[nH]1
• InChI: InChI=1S/C31H41N3O3/c1-18-13-19(2)32-28(35)24(18)16-34-17-31(11-12-31)25-14-21-15-30(4,22-7-9-23(10-8-22)33(5)6)37-27(21)20(3)26(25)29(34)36/h13-14,22-23H,7-12,15-17H2,1-6H3,(H,32,35)/t22?,23?,30-/m0/s1
• InChIKey: WOHUOFNHLHWOMR-XTTWBRMDSA-N
• XLogP: 4.80
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?

The IUPAC name of (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one (CID 177299566) is (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one.

What is the SMILES notation for (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?

The canonical SMILES for (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one is Cc1cc(C)c(CN2CC3(CC3)c3cc4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)C4)c(=O)[nH]1.

What is the InChIKey of (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?

The InChIKey is WOHUOFNHLHWOMR-XTTWBRMDSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-18-13-19(2)32-28(35)24(18)16-34-17-31(11-12-31)25-14-21-15-30(4,22-7-9-23(10-8-22)33(5)6)37-27(21)20(3)26(25)29(34)36/h13-14,22-23H,7-12,15-17H2,1-6H3,(H,32,35)/t22?,23?,30-/m0/s1.

What are the key properties of (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?

(2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one has a molecular weight of 503.69 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one is sourced from PubChem (CID 177299566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).