[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid

C27H31N5O4 — CID 146456398

IUPAC[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
SMILESCc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=NC(=O)O)cc(OCC3CC3)c2)C2CC2)c1
InChIInChI=1S/C27H31N5O4/c1-17-7-8-28-23(11-17)24(20-5-6-20)29-25(33)21-12-19(13-22(14-21)36-16-18-3-4-18)15-32-10-9-31(2)26(32)30-27(34)35/h7-14,18,20,24H,3-6,15-16H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyOOCKSDSKPPALCO-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.83
Rot. Bonds9

About [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid

[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid (PubChem CID 146456398) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
PubChem CID146456398
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
SMILESCc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=NC(=O)O)cc(OCC3CC3)c2)C2CC2)c1
InChIInChI=1S/C27H31N5O4/c1-17-7-8-28-23(11-17)24(20-5-6-20)29-25(33)21-12-19(13-22(14-21)36-16-18-3-4-18)15-32-10-9-31(2)26(32)30-27(34)35/h7-14,18,20,24H,3-6,15-16H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyOOCKSDSKPPALCO-UHFFFAOYSA-N
XLogP3.83
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide
CID 146457659
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide
CID 146455893
methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate
CID 153468755
tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate
CID 153469058
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]furan-3-carboxamide
CID 125444561
[3-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]-5-(4-methyl-3-pyridinyl)phenyl]methylcarbamic acid
CID 146371072
N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-methylimidazole-4-carboxamide
CID 125439959
3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
CID 146455897
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-methylsulfanylacetamide
CID 125436602
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-(methylamino)acetamide
CID 95554873
[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
CID 146456493
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 77084354

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The IUPAC name of [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid (CID 146456398) is [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid.
What is the SMILES notation for [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The canonical SMILES for [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid is Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=NC(=O)O)cc(OCC3CC3)c2)C2CC2)c1.
What is the InChIKey of [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The InChIKey is OOCKSDSKPPALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17-7-8-28-23(11-17)24(20-5-6-20)29-25(33)21-12-19(13-22(14-21)36-16-18-3-4-18)15-32-10-9-31(2)26(32)30-27(34)35/h7-14,18,20,24H,3-6,15-16H2,1-2H3,(H,29,33)(H,34,35).
What are the key properties of [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid has a molecular weight of 489.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid is sourced from PubChem (CID 146456398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).