(4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C32H42N2O3 — CID 130251355

About (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 130251355) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

• Compound Name: (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
• PubChem CID: 130251355
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
• SMILES: CC[C@@]12C[C@](C)(CNCc3ccccc3)C(OC)[C@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5
• InChI: InChI=1S/C32H42N2O3/c1-4-31-19-30(2,20-33-17-21-8-6-5-7-9-21)28(36-3)29-32(31)14-15-34(18-22-10-11-22)25(31)16-23-12-13-24(35)27(37-29)26(23)32/h5-9,12-13,22,25,28-29,33,35H,4,10-11,14-20H2,1-3H3/t25-,28?,29+,30+,31-,32+/m0/s1
• InChIKey: WFAMDMNRUQHJBN-SRJZTFDRSA-N
• XLogP: 5.04
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The IUPAC name of (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 130251355) is (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

What is the SMILES notation for (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The canonical SMILES for (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CC[C@@]12C[C@](C)(CNCc3ccccc3)C(OC)[C@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5.

What is the InChIKey of (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The InChIKey is WFAMDMNRUQHJBN-SRJZTFDRSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-4-31-19-30(2,20-33-17-21-8-6-5-7-9-21)28(36-3)29-32(31)14-15-34(18-22-10-11-22)25(31)16-23-12-13-24(35)27(37-29)26(23)32/h5-9,12-13,22,25,28-29,33,35H,4,10-11,14-20H2,1-3H3/t25-,28?,29+,30+,31-,32+/m0/s1.

What are the key properties of (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

(4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 502.70 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,6R,7aS,12bR)-6-[(benzylamino)methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-6-methyl-2,4,5,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 130251355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).