(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C33H40N6O2 — CID 162647783

IUPAC(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N
InChIInChI=1S/C33H40N6O2/c1-3-26(40)9-5-4-6-10-28(37-32(41)27-20-33(27)15-18-39(2)19-16-33)30-29(21-34)36-31(38-30)24-13-11-23(12-14-24)25-8-7-17-35-22-25/h7-8,11-14,17,22,27-28H,3-6,9-10,15-16,18-20H2,1-2H3,(H,36,38)(H,37,41)/t27-,28+/m1/s1
InChIKeyBWTPSSSOMLHHKD-IZLXSDGUSA-N
MW552.72 g/mol
LogP5.83
Rot. Bonds12

About (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162647783) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162647783
Molecular FormulaC33H40N6O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N
InChIInChI=1S/C33H40N6O2/c1-3-26(40)9-5-4-6-10-28(37-32(41)27-20-33(27)15-18-39(2)19-16-33)30-29(21-34)36-31(38-30)24-13-11-23(12-14-24)25-8-7-17-35-22-25/h7-8,11-14,17,22,27-28H,3-6,9-10,15-16,18-20H2,1-2H3,(H,36,38)(H,37,41)/t27-,28+/m1/s1
InChIKeyBWTPSSSOMLHHKD-IZLXSDGUSA-N
XLogP5.83
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162647783) is (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N.
What is the InChIKey of (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BWTPSSSOMLHHKD-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-3-26(40)9-5-4-6-10-28(37-32(41)27-20-33(27)15-18-39(2)19-16-33)30-29(21-34)36-31(38-30)24-13-11-23(12-14-24)25-8-7-17-35-22-25/h7-8,11-14,17,22,27-28H,3-6,9-10,15-16,18-20H2,1-2H3,(H,36,38)(H,37,41)/t27-,28+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162647783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).