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

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

N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 162506774) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name	N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID	162506774
Molecular Formula	C31H40N6O4
Molecular Weight	560.70 g/mol
Exact Mass	560.31
IUPAC Name	N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-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(CCNCC2)C1)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChI	InChI=1S/C31H40N6O4/c1-4-22(38)8-6-5-7-9-24(36-30(39)26-18-31(41-37-26)12-14-32-15-13-31)29-33-19-27(35-29)23-16-21-11-10-20(2)34-25(21)17-28(23)40-3/h10-11,16-17,19,24,32H,4-9,12-15,18H2,1-3H3,(H,33,35)(H,36,39)/t24-/m0/s1
InChIKey	DWNPYJXDZNHYKZ-DEOSSOPVSA-N
XLogP	4.93
TPSA	130.59 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 162506774) is N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-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 N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-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(CCNCC2)C1)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1.

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

The InChIKey is DWNPYJXDZNHYKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-4-22(38)8-6-5-7-9-24(36-30(39)26-18-31(41-37-26)12-14-32-15-13-31)29-33-19-27(35-29)23-16-21-11-10-20(2)34-25(21)17-28(23)40-3/h10-11,16-17,19,24,32H,4-9,12-15,18H2,1-3H3,(H,33,35)(H,36,39)/t24-/m0/s1.

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

N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-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 560.70 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-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 162506774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).