N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide

C26H27N3O4 — CID 77050707

About N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide

N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide (PubChem CID 77050707) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide
• PubChem CID: 77050707
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide
• SMILES: O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
• InChI: InChI=1S/C26H27N3O4/c30-18-7-6-16-13-20-26(28-24(32)17-3-1-2-11-27-17)9-8-19(31)23-25(26,21(16)22(18)33-23)10-12-29(20)14-15-4-5-15/h1-3,6-7,11,15,20,23,30H,4-5,8-10,12-14H2,(H,28,32)/t20-,23+,25?,26-/m1/s1
• InChIKey: BFWDKCMZDSXLMZ-LOIPOHDRSA-N
• XLogP: 2.36
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide (CID 77050707) is N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide is O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5)c1ccccn1.

What is the InChIKey of N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide?

The InChIKey is BFWDKCMZDSXLMZ-LOIPOHDRSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-18-7-6-16-13-20-26(28-24(32)17-3-1-2-11-27-17)9-8-19(31)23-25(26,21(16)22(18)33-23)10-12-29(20)14-15-4-5-15/h1-3,6-7,11,15,20,23,30H,4-5,8-10,12-14H2,(H,28,32)/t20-,23+,25?,26-/m1/s1.

What are the key properties of N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide?

N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]pyridine-2-carboxamide is sourced from PubChem (CID 77050707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).