N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C35H52N8O5 — CID 90845442

About N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 90845442) has the molecular formula C35H52N8O5 and a molecular weight of 664.85 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 90845442
• Molecular Formula: C35H52N8O5
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.41
• IUPAC Name: N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: Cc1ccc(CC(NC(=O)CCN2CCN(C)CC2)C(=O)NC2CCCCC3CCC(C(=O)NC(CO)Cc4cnc[nH]4)N3C2=O)cc1
• InChI: InChI=1S/C35H52N8O5/c1-24-7-9-25(10-8-24)19-30(39-32(45)13-14-42-17-15-41(2)16-18-42)33(46)40-29-6-4-3-5-28-11-12-31(43(28)35(29)48)34(47)38-27(22-44)20-26-21-36-23-37-26/h7-10,21,23,27-31,44H,3-6,11-20,22H2,1-2H3,(H,36,37)(H,38,47)(H,39,45)(H,40,46)
• InChIKey: IFIJSPLAGJLNNE-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 163.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 90845442) is N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is Cc1ccc(CC(NC(=O)CCN2CCN(C)CC2)C(=O)NC2CCCCC3CCC(C(=O)NC(CO)Cc4cnc[nH]4)N3C2=O)cc1.

What is the InChIKey of N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is IFIJSPLAGJLNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N8O5/c1-24-7-9-25(10-8-24)19-30(39-32(45)13-14-42-17-15-41(2)16-18-42)33(46)40-29-6-4-3-5-28-11-12-31(43(28)35(29)48)34(47)38-27(22-44)20-26-21-36-23-37-26/h7-10,21,23,27-31,44H,3-6,11-20,22H2,1-2H3,(H,36,37)(H,38,47)(H,39,45)(H,40,46).

What are the key properties of N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 664.85 g/mol, XLogP of 0.52, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-6-[[3-(4-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 90845442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).