(4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C31H34N2O6 — CID 12001297

About (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 12001297) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
• PubChem CID: 12001297
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
• SMILES: CC(C)NC(=O)C1=C(c2ccc3c(c2)OCO3)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
• InChI: InChI=1S/C31H34N2O6/c1-16(2)32-29(35)20-13-31(36)24-12-19-5-7-21(34)27-26(19)30(31,9-10-33(24)14-17-3-4-17)28(39-27)25(20)18-6-8-22-23(11-18)38-15-37-22/h5-8,11,16-17,24,28,34,36H,3-4,9-10,12-15H2,1-2H3,(H,32,35)/t24-,28+,30+,31-/m1/s1
• InChIKey: UUBCRYPQBGRDLH-FSYRHIKOSA-N
• XLogP: 3.27
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The IUPAC name of (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 12001297) is (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

What is the SMILES notation for (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The canonical SMILES for (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is CC(C)NC(=O)C1=C(c2ccc3c(c2)OCO3)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1.

What is the InChIKey of (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The InChIKey is UUBCRYPQBGRDLH-FSYRHIKOSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-16(2)32-29(35)20-13-31(36)24-12-19-5-7-21(34)27-26(19)30(31,9-10-33(24)14-17-3-4-17)28(39-27)25(20)18-6-8-22-23(11-18)38-15-37-22/h5-8,11,16-17,24,28,34,36H,3-4,9-10,12-15H2,1-2H3,(H,32,35)/t24-,28+,30+,31-/m1/s1.

What are the key properties of (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

(4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 12001297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).