N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride

C31H36ClN3O4 — CID 157467016

About N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride

N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride (PubChem CID 157467016) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
• PubChem CID: 157467016
• Molecular Formula: C31H36ClN3O4
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
• SMILES: Cl.O=C(CCc1c[nH]c2ccccc12)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C31H35N3O4.ClH/c35-24-9-7-19-15-25-31(37)12-11-23(33-26(36)10-8-20-16-32-22-4-2-1-3-21(20)22)29-30(31,27(19)28(24)38-29)13-14-34(25)17-18-5-6-18;/h1-4,7,9,16,18,23,25,29,32,35,37H,5-6,8,10-15,17H2,(H,33,36);1H/t23-,25-,29+,30+,31-;/m1./s1
• InChIKey: NRGRHUGUYFDHGF-NTVJZWFZSA-N
• XLogP: 3.98
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?

The IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride (CID 157467016) is N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride.

What is the SMILES notation for N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?

The canonical SMILES for N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride is Cl.O=C(CCc1c[nH]c2ccccc12)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?

The InChIKey is NRGRHUGUYFDHGF-NTVJZWFZSA-N. The full InChI is InChI=1S/C31H35N3O4.ClH/c35-24-9-7-19-15-25-31(37)12-11-23(33-26(36)10-8-20-16-32-22-4-2-1-3-21(20)22)29-30(31,27(19)28(24)38-29)13-14-34(25)17-18-5-6-18;/h1-4,7,9,16,18,23,25,29,32,35,37H,5-6,8,10-15,17H2,(H,33,36);1H/t23-,25-,29+,30+,31-;/m1./s1.

What are the key properties of N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?

N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride has a molecular weight of 550.10 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 157467016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).