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

C34H45N5O3 — CID 162506599

IUPAC(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-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(-c2cc3cccnc3cc2OC)[nH]1
InChIInChI=1S/C34H45N5O3/c1-3-25(40)9-5-4-6-10-28(38-33(41)27-20-34(27)13-16-39(17-14-34)22-23-11-12-23)32-36-21-30(37-32)26-18-24-8-7-15-35-29(24)19-31(26)42-2/h7-8,15,18-19,21,23,27-28H,3-6,9-14,16-17,20,22H2,1-2H3,(H,36,37)(H,38,41)/t27-,28+/m1/s1
InChIKeyLBLZRRPKVKWPQM-IZLXSDGUSA-N
MW571.77 g/mol
LogP6.23
Rot. Bonds14

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

(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506599) has the molecular formula C34H45N5O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-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-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506599
Molecular FormulaC34H45N5O3
Molecular Weight571.77 g/mol
Exact Mass571.35
IUPAC Name(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-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(-c2cc3cccnc3cc2OC)[nH]1
InChIInChI=1S/C34H45N5O3/c1-3-25(40)9-5-4-6-10-28(38-33(41)27-20-34(27)13-16-39(17-14-34)22-23-11-12-23)32-36-21-30(37-32)26-18-24-8-7-15-35-29(24)19-31(26)42-2/h7-8,15,18-19,21,23,27-28H,3-6,9-14,16-17,20,22H2,1-2H3,(H,36,37)(H,38,41)/t27-,28+/m1/s1
InChIKeyLBLZRRPKVKWPQM-IZLXSDGUSA-N
XLogP6.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.23
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-methoxyquinolin-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-methoxyquinolin-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-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506599) is (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-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-methoxyquinolin-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-methoxyquinolin-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(-c2cc3cccnc3cc2OC)[nH]1.
What is the InChIKey of (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LBLZRRPKVKWPQM-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H45N5O3/c1-3-25(40)9-5-4-6-10-28(38-33(41)27-20-34(27)13-16-39(17-14-34)22-23-11-12-23)32-36-21-30(37-32)26-18-24-8-7-15-35-29(24)19-31(26)42-2/h7-8,15,18-19,21,23,27-28H,3-6,9-14,16-17,20,22H2,1-2H3,(H,36,37)(H,38,41)/t27-,28+/m1/s1.
What are the key properties of (2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(cyclopropylmethyl)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 6.23, 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-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).