(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C41H49N7O4 — CID 143966286

About (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 143966286) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 143966286
• Molecular Formula: C41H49N7O4
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.38
• IUPAC Name: (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: [H]/N=C/c1cccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NC2CCCCC2)CN3c2ccccc2)c1
• InChI: InChI=1S/C41H49N7O4/c42-25-30-11-9-10-29(22-30)23-36(45-38(50)35-24-31-12-7-8-13-32(31)26-43-35)39(51)46-20-18-41(19-21-46)40(52)47(28-48(41)34-16-5-2-6-17-34)27-37(49)44-33-14-3-1-4-15-33/h2,5-13,16-17,22,25,33,35-36,42-43H,1,3-4,14-15,18-21,23-24,26-28H2,(H,44,49)(H,45,50)/b42-25+/t35-,36-/m1/s1
• InChIKey: PBULQOMEEQBWCO-MDXMTKQASA-N
• XLogP: 3.54
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 143966286) is (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is [H]/N=C/c1cccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NC2CCCCC2)CN3c2ccccc2)c1.

What is the InChIKey of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is PBULQOMEEQBWCO-MDXMTKQASA-N. The full InChI is InChI=1S/C41H49N7O4/c42-25-30-11-9-10-29(22-30)23-36(45-38(50)35-24-31-12-7-8-13-32(31)26-43-35)39(51)46-20-18-41(19-21-46)40(52)47(28-48(41)34-16-5-2-6-17-34)27-37(49)44-33-14-3-1-4-15-33/h2,5-13,16-17,22,25,33,35-36,42-43H,1,3-4,14-15,18-21,23-24,26-28H2,(H,44,49)(H,45,50)/b42-25+/t35-,36-/m1/s1.

What are the key properties of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 703.89 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 143966286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).