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]quinoline-2-carboxamide;dihydrochloride

C30H33Cl2N3O4 — CID 25233256

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]quinoline-2-carboxamide;dihydrochloride

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]quinoline-2-carboxamide;dihydrochloride (PubChem CID 25233256) has the molecular formula C30H33Cl2N3O4 and a molecular weight of 570.52 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]quinoline-2-carboxamide;dihydrochloride.

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]quinoline-2-carboxamide;dihydrochloride
• PubChem CID: 25233256
• Molecular Formula: C30H33Cl2N3O4
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.18
• 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]quinoline-2-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
• InChI: InChI=1S/C30H31N3O4.2ClH/c34-23-10-8-19-15-24-30(36)12-11-21(32-28(35)22-9-7-18-3-1-2-4-20(18)31-22)27-29(30,25(19)26(23)37-27)13-14-33(24)16-17-5-6-17;;/h1-4,7-10,17,21,24,27,34,36H,5-6,11-16H2,(H,32,35);2*1H/t21-,24-,27+,29+,30-;;/m1../s1
• InChIKey: WFSTWWCNQCHPBJ-YYJANZKSSA-N
• XLogP: 4.15
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]quinoline-2-carboxamide;dihydrochloride?

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]quinoline-2-carboxamide;dihydrochloride (CID 25233256) 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]quinoline-2-carboxamide;dihydrochloride.

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]quinoline-2-carboxamide;dihydrochloride?

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]quinoline-2-carboxamide;dihydrochloride is Cl.Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1.

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]quinoline-2-carboxamide;dihydrochloride?

The InChIKey is WFSTWWCNQCHPBJ-YYJANZKSSA-N. The full InChI is InChI=1S/C30H31N3O4.2ClH/c34-23-10-8-19-15-24-30(36)12-11-21(32-28(35)22-9-7-18-3-1-2-4-20(18)31-22)27-29(30,25(19)26(23)37-27)13-14-33(24)16-17-5-6-17;;/h1-4,7-10,17,21,24,27,34,36H,5-6,11-16H2,(H,32,35);2*1H/t21-,24-,27+,29+,30-;;/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]quinoline-2-carboxamide;dihydrochloride?

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]quinoline-2-carboxamide;dihydrochloride has a molecular weight of 570.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]quinoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 25233256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).