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

C33H45N5O3 — CID 147053090

IUPAC(2S)-6-ethyl-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(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIInChI=1S/C33H45N5O3/c1-5-24(39)10-8-7-9-11-27(37-32(40)26-20-33(26)14-16-38(6-2)17-15-33)31-34-21-29(36-31)25-18-23-13-12-22(3)35-28(23)19-30(25)41-4/h12-13,18-19,21,26-27H,5-11,14-17,20H2,1-4H3,(H,34,36)(H,37,40)/t26-,27+/m1/s1
InChIKeyBBRYNDYUWCVFAV-SXOMAYOGSA-N
MW559.76 g/mol
LogP6.15
Rot. Bonds13

About (2S)-6-ethyl-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-ethyl-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 147053090) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is (2S)-6-ethyl-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-ethyl-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID147053090
Molecular FormulaC33H45N5O3
Molecular Weight559.76 g/mol
Exact Mass559.35
IUPAC Name(2S)-6-ethyl-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(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIInChI=1S/C33H45N5O3/c1-5-24(39)10-8-7-9-11-27(37-32(40)26-20-33(26)14-16-38(6-2)17-15-33)31-34-21-29(36-31)25-18-23-13-12-22(3)35-28(23)19-30(25)41-4/h12-13,18-19,21,26-27H,5-11,14-17,20H2,1-4H3,(H,34,36)(H,37,40)/t26-,27+/m1/s1
InChIKeyBBRYNDYUWCVFAV-SXOMAYOGSA-N
XLogP6.15
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-ethyl-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-ethyl-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-ethyl-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 147053090) is (2S)-6-ethyl-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-ethyl-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-ethyl-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(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1.
What is the InChIKey of (2S)-6-ethyl-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 BBRYNDYUWCVFAV-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-5-24(39)10-8-7-9-11-27(37-32(40)26-20-33(26)14-16-38(6-2)17-15-33)31-34-21-29(36-31)25-18-23-13-12-22(3)35-28(23)19-30(25)41-4/h12-13,18-19,21,26-27H,5-11,14-17,20H2,1-4H3,(H,34,36)(H,37,40)/t26-,27+/m1/s1.
What are the key properties of (2S)-6-ethyl-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-ethyl-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 559.76 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-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 147053090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).