8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

C35H46N6O5 — CID 162506784

About 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 162506784) has the molecular formula C35H46N6O5 and a molecular weight of 630.79 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 162506784
• Molecular Formula: C35H46N6O5
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.35
• IUPAC Name: 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1=NOC2(CCN(CC3CC3)CC2)C1)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)[nH]1
• InChI: InChI=1S/C35H46N6O5/c1-4-25(42)8-6-5-7-9-27(38-34(44)28-20-35(46-39-28)14-16-41(17-15-35)22-23-10-11-23)33-36-21-29(37-33)26-18-24-12-13-32(43)40(2)30(24)19-31(26)45-3/h12-13,18-19,21,23,27H,4-11,14-17,20,22H2,1-3H3,(H,36,37)(H,38,44)/t27-/m0/s1
• InChIKey: BWMQITUKRPPHMM-MHZLTWQESA-N
• XLogP: 5.05
• TPSA: 130.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 162506784) is 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1=NOC2(CCN(CC3CC3)CC2)C1)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)[nH]1.

What is the InChIKey of 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is BWMQITUKRPPHMM-MHZLTWQESA-N. The full InChI is InChI=1S/C35H46N6O5/c1-4-25(42)8-6-5-7-9-27(38-34(44)28-20-35(46-39-28)14-16-41(17-15-35)22-23-10-11-23)33-36-21-29(37-33)26-18-24-12-13-32(43)40(2)30(24)19-31(26)45-3/h12-13,18-19,21,23,27H,4-11,14-17,20,22H2,1-3H3,(H,36,37)(H,38,44)/t27-/m0/s1.

What are the key properties of 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 5.05, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 162506784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).