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-cyclopentylpyridine-4-carboxamide

C31H37N3O4 — CID 146408966

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-cyclopentylpyridine-4-carboxamide

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-cyclopentylpyridine-4-carboxamide (PubChem CID 146408966) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 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-cyclopentylpyridine-4-carboxamide.

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-cyclopentylpyridine-4-carboxamide
• PubChem CID: 146408966
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• 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-cyclopentylpyridine-4-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C1CCCC1
• InChI: InChI=1S/C31H37N3O4/c35-24-8-7-20-15-25-31(37)11-9-23(33-29(36)21-10-13-32-16-22(21)19-3-1-2-4-19)28-30(31,26(20)27(24)38-28)12-14-34(25)17-18-5-6-18/h7-8,10,13,16,18-19,23,25,28,35,37H,1-6,9,11-12,14-15,17H2,(H,33,36)/t23-,25-,28+,30+,31-/m1/s1
• InChIKey: JREDGYCNIRJYKG-PTSROERVSA-N
• XLogP: 3.81
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.81
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]-3-cyclopentylpyridine-4-carboxamide?

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-cyclopentylpyridine-4-carboxamide (CID 146408966) 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-cyclopentylpyridine-4-carboxamide.

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-cyclopentylpyridine-4-carboxamide?

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-cyclopentylpyridine-4-carboxamide is O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C1CCCC1.

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-cyclopentylpyridine-4-carboxamide?

The InChIKey is JREDGYCNIRJYKG-PTSROERVSA-N. The full InChI is InChI=1S/C31H37N3O4/c35-24-8-7-20-15-25-31(37)11-9-23(33-29(36)21-10-13-32-16-22(21)19-3-1-2-4-19)28-30(31,26(20)27(24)38-28)12-14-34(25)17-18-5-6-18/h7-8,10,13,16,18-19,23,25,28,35,37H,1-6,9,11-12,14-15,17H2,(H,33,36)/t23-,25-,28+,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-cyclopentylpyridine-4-carboxamide?

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-cyclopentylpyridine-4-carboxamide has a molecular weight of 515.65 g/mol, XLogP of 3.81, 5 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]-3-cyclopentylpyridine-4-carboxamide is sourced from PubChem (CID 146408966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).