[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate

C39H55N5O5 — CID 146970601

IUPAC[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nc(-c2cc3ccc(C)nc3cc2OC)cn1COC(=O)C(C)(C)C
InChIInChI=1S/C39H55N5O5/c1-8-28(45)13-11-10-12-14-31(42-36(46)30-23-39(30)17-19-43(9-2)20-18-39)35-41-33(24-44(35)25-49-37(47)38(4,5)6)29-21-27-16-15-26(3)40-32(27)22-34(29)48-7/h15-16,21-22,24,30-31H,8-14,17-20,23,25H2,1-7H3,(H,42,46)/t30-,31+/m1/s1
InChIKeyAMISGICRTYGQGL-JSOSNVBQSA-N
MW673.90 g/mol
LogP7.17
Rot. Bonds15

About [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate

[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 146970601) has the molecular formula C39H55N5O5 and a molecular weight of 673.90 g/mol. Its IUPAC name is [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID146970601
Molecular FormulaC39H55N5O5
Molecular Weight673.90 g/mol
Exact Mass673.42
IUPAC Name[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nc(-c2cc3ccc(C)nc3cc2OC)cn1COC(=O)C(C)(C)C
InChIInChI=1S/C39H55N5O5/c1-8-28(45)13-11-10-12-14-31(42-36(46)30-23-39(30)17-19-43(9-2)20-18-39)35-41-33(24-44(35)25-49-37(47)38(4,5)6)29-21-27-16-15-26(3)40-32(27)22-34(29)48-7/h15-16,21-22,24,30-31H,8-14,17-20,23,25H2,1-7H3,(H,42,46)/t30-,31+/m1/s1
InChIKeyAMISGICRTYGQGL-JSOSNVBQSA-N
XLogP7.17
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate (CID 146970601) is [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nc(-c2cc3ccc(C)nc3cc2OC)cn1COC(=O)C(C)(C)C.
What is the InChIKey of [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AMISGICRTYGQGL-JSOSNVBQSA-N. The full InChI is InChI=1S/C39H55N5O5/c1-8-28(45)13-11-10-12-14-31(42-36(46)30-23-39(30)17-19-43(9-2)20-18-39)35-41-33(24-44(35)25-49-37(47)38(4,5)6)29-21-27-16-15-26(3)40-32(27)22-34(29)48-7/h15-16,21-22,24,30-31H,8-14,17-20,23,25H2,1-7H3,(H,42,46)/t30-,31+/m1/s1.
What are the key properties of [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate?
[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 673.90 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146970601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).