2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide

C28H37N5O3 — CID 158712798

IUPAC2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1(C)CCCO1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C28H37N5O3/c1-4-22(34)9-6-5-7-10-24(31-27(35)28(2)16-8-18-36-28)26-29-19-25(30-26)21-13-11-20(12-14-21)23-15-17-33(3)32-23/h11-15,17,19,24H,4-10,16,18H2,1-3H3,(H,29,30)(H,31,35)/t24-,28?/m0/s1
InChIKeyIIYCBLWHRQQOMS-ZZDYIDRTSA-N
MW491.64 g/mol
LogP5.13
Rot. Bonds12

About 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide

2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide (PubChem CID 158712798) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide
PubChem CID158712798
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1(C)CCCO1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C28H37N5O3/c1-4-22(34)9-6-5-7-10-24(31-27(35)28(2)16-8-18-36-28)26-29-19-25(30-26)21-13-11-20(12-14-21)23-15-17-33(3)32-23/h11-15,17,19,24H,4-10,16,18H2,1-3H3,(H,29,30)(H,31,35)/t24-,28?/m0/s1
InChIKeyIIYCBLWHRQQOMS-ZZDYIDRTSA-N
XLogP5.13
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.13
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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Related Compounds

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide
CID 147998160
2-methyl-N-[7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]oxolane-2-carboxamide
CID 123615842
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 87331949
(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
CID 90149306
7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 144617569
(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 172548633
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004
2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
CID 166729453
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87331579
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanamide
CID 87332007
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 162059405
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide (CID 158712798) is 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1(C)CCCO1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1.
What is the InChIKey of 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide?
The InChIKey is IIYCBLWHRQQOMS-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-4-22(34)9-6-5-7-10-24(31-27(35)28(2)16-8-18-36-28)26-29-19-25(30-26)21-13-11-20(12-14-21)23-15-17-33(3)32-23/h11-15,17,19,24H,4-10,16,18H2,1-3H3,(H,29,30)(H,31,35)/t24-,28?/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide?
2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide is sourced from PubChem (CID 158712798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).