(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C35H47N5O3 — CID 162506695

IUPAC(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIInChI=1S/C35H47N5O3/c1-4-26(41)8-6-5-7-9-29(39-34(42)28-20-35(28)14-16-40(17-15-35)22-24-11-12-24)33-36-21-31(38-33)27-18-25-13-10-23(2)37-30(25)19-32(27)43-3/h10,13,18-19,21,24,28-29H,4-9,11-12,14-17,20,22H2,1-3H3,(H,36,38)(H,39,42)/t28-,29+/m1/s1
InChIKeyUHMDEXRAFGLXEO-WDYNHAJCSA-N
MW585.79 g/mol
LogP6.54
Rot. Bonds14

About (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506695) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506695
Molecular FormulaC35H47N5O3
Molecular Weight585.79 g/mol
Exact Mass585.37
IUPAC Name(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIInChI=1S/C35H47N5O3/c1-4-26(41)8-6-5-7-9-29(39-34(42)28-20-35(28)14-16-40(17-15-35)22-24-11-12-24)33-36-21-31(38-33)27-18-25-13-10-23(2)37-30(25)19-32(27)43-3/h10,13,18-19,21,24,28-29H,4-9,11-12,14-17,20,22H2,1-3H3,(H,36,38)(H,39,42)/t28-,29+/m1/s1
InChIKeyUHMDEXRAFGLXEO-WDYNHAJCSA-N
XLogP6.54
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506695) is (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1.
What is the InChIKey of (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is UHMDEXRAFGLXEO-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-4-26(41)8-6-5-7-9-29(39-34(42)28-20-35(28)14-16-40(17-15-35)22-24-11-12-24)33-36-21-31(38-33)27-18-25-13-10-23(2)37-30(25)19-32(27)43-3/h10,13,18-19,21,24,28-29H,4-9,11-12,14-17,20,22H2,1-3H3,(H,36,38)(H,39,42)/t28-,29+/m1/s1.
What are the key properties of (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 585.79 g/mol, XLogP of 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).