N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C30H34N4O6 — CID 6724835

About N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 6724835) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
• PubChem CID: 6724835
• Molecular Formula: C30H34N4O6
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
• SMILES: COc1ccccc1N1CCN(C(=O)[C@H](CO)NC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)CC1
• InChI: InChI=1S/C30H34N4O6/c1-39-25-9-3-2-8-24(25)32-12-14-34(15-13-32)29(37)23(18-35)31-28(36)22-17-20-16-19-6-4-10-33-11-5-7-21(26(19)33)27(20)40-30(22)38/h2-3,8-9,16-17,23,35H,4-7,10-15,18H2,1H3,(H,31,36)/t23-/m0/s1
• InChIKey: SWDVXEQGPONIRS-QHCPKHFHSA-N
• XLogP: 1.94
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

The IUPAC name of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 6724835) is N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is COc1ccccc1N1CCN(C(=O)[C@H](CO)NC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)CC1.

What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

The InChIKey is SWDVXEQGPONIRS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-39-25-9-3-2-8-24(25)32-12-14-34(15-13-32)29(37)23(18-35)31-28(36)22-17-20-16-19-6-4-10-33-11-5-7-21(26(19)33)27(20)40-30(22)38/h2-3,8-9,16-17,23,35H,4-7,10-15,18H2,1H3,(H,31,36)/t23-/m0/s1.

What are the key properties of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 6724835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).