N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide

C38H54N6O5 — CID 143934393

About N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide

N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide (PubChem CID 143934393) has the molecular formula C38H54N6O5 and a molecular weight of 674.89 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide
• PubChem CID: 143934393
• Molecular Formula: C38H54N6O5
• Molecular Weight: 674.89 g/mol
• Exact Mass: 674.42
• IUPAC Name: N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide
• SMILES: CC(C)(C)NC=O.CC(N)=O.O=C(CNC(=O)c1ccc2ccccc2n1)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H]2CCCC[C@@H]2C1
• InChI: InChI=1S/C31H38N4O3.C5H11NO.C2H5NO/c36-29(21-35-17-16-23-10-4-5-12-25(23)20-35)28(18-22-8-2-1-3-9-22)34-30(37)19-32-31(38)27-15-14-24-11-6-7-13-26(24)33-27;1-5(2,3)6-4-7;1-2(3)4/h1-3,6-9,11,13-15,23,25,28-29,36H,4-5,10,12,16-21H2,(H,32,38)(H,34,37);4H,1-3H3,(H,6,7);1H3,(H2,3,4)/t23-,25+,28-,29+;;/m0../s1
• InChIKey: RGGMZWQUIPUNNW-CBGWLGQXSA-N
• XLogP: 3.59
• TPSA: 166.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide?

The IUPAC name of N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide (CID 143934393) is N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide.

What is the SMILES notation for N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide?

The canonical SMILES for N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide is CC(C)(C)NC=O.CC(N)=O.O=C(CNC(=O)c1ccc2ccccc2n1)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H]2CCCC[C@@H]2C1.

What is the InChIKey of N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide?

The InChIKey is RGGMZWQUIPUNNW-CBGWLGQXSA-N. The full InChI is InChI=1S/C31H38N4O3.C5H11NO.C2H5NO/c36-29(21-35-17-16-23-10-4-5-12-25(23)20-35)28(18-22-8-2-1-3-9-22)34-30(37)19-32-31(38)27-15-14-24-11-6-7-13-26(24)33-27;1-5(2,3)6-4-7;1-2(3)4/h1-3,6-9,11,13-15,23,25,28-29,36H,4-5,10,12,16-21H2,(H,32,38)(H,34,37);4H,1-3H3,(H,6,7);1H3,(H2,3,4)/t23-,25+,28-,29+;;/m0../s1.

What are the key properties of N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide?

N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide has a molecular weight of 674.89 g/mol, XLogP of 3.59, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide is sourced from PubChem (CID 143934393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).