N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide

C30H38N2O5 — CID 155172165

About N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide

N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 155172165) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
• PubChem CID: 155172165
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
• SMILES: Cc1ccc(O)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CCC(N(C)C(=O)C1CC1c1ccoc1)[C@@H]3O2
• InChI: InChI=1S/C30H38N2O5/c1-17-4-7-24(33)26-25(17)29-11-12-32(15-19-5-6-19)18(2)30(29,35)10-8-23(27(29)37-26)31(3)28(34)22-14-21(22)20-9-13-36-16-20/h4,7,9,13,16,18-19,21-23,27,33,35H,5-6,8,10-12,14-15H2,1-3H3/t18-,21?,22?,23?,27+,29+,30-/m1/s1
• InChIKey: XWTSNYCEBREDSE-ZILQFGNLSA-N
• XLogP: 3.95
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide (CID 155172165) is N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide is Cc1ccc(O)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CCC(N(C)C(=O)C1CC1c1ccoc1)[C@@H]3O2.

What is the InChIKey of N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?

The InChIKey is XWTSNYCEBREDSE-ZILQFGNLSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-17-4-7-24(33)26-25(17)29-11-12-32(15-19-5-6-19)18(2)30(29,35)10-8-23(27(29)37-26)31(3)28(34)22-14-21(22)20-9-13-36-16-20/h4,7,9,13,16,18-19,21-23,27,33,35H,5-6,8,10-12,14-15H2,1-3H3/t18-,21?,22?,23?,27+,29+,30-/m1/s1.

What are the key properties of N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?

N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 155172165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).