[amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate

C22H27N3O4 — CID 123863546

IUPAC[amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(N)c1cccnc1-c1ccc(OCC2CC2)c(C(N)=O)c1
InChIInChI=1S/C22H27N3O4/c1-13(2)10-19(26)29-22(24)16-4-3-9-25-20(16)15-7-8-18(17(11-15)21(23)27)28-12-14-5-6-14/h3-4,7-9,11,13-14,22H,5-6,10,12,24H2,1-2H3,(H2,23,27)
InChIKeyZQZKUUDNVJXXJU-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.18
Rot. Bonds9

About [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate

[amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate (PubChem CID 123863546) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate.

Molecular Properties

Compound Name[amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate
PubChem CID123863546
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(N)c1cccnc1-c1ccc(OCC2CC2)c(C(N)=O)c1
InChIInChI=1S/C22H27N3O4/c1-13(2)10-19(26)29-22(24)16-4-3-9-25-20(16)15-7-8-18(17(11-15)21(23)27)28-12-14-5-6-14/h3-4,7-9,11,13-14,22H,5-6,10,12,24H2,1-2H3,(H2,23,27)
InChIKeyZQZKUUDNVJXXJU-UHFFFAOYSA-N
XLogP3.18
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate 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

1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone
CID 123689350
2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-methylbenzamide
CID 144908491
2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]benzamide
CID 126629412
2-(cyclopropylmethoxy)-N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
CID 126629419
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338
ethyl 3-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 133080995
2-(cyclopropylmethoxy)-4-fluorobenzamide
CID 70194943
5-chloro-2-(piperidin-4-ylmethoxy)benzamide
CID 62493382
2-(cyclopropylmethoxy)-3-propan-2-ylpyridine
CID 164786458
[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate
CID 118336008
2-(azetidin-3-ylmethoxy)-5-chlorobenzamide
CID 71133700
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606

Frequently Asked Questions

What is the IUPAC name of [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate?
The IUPAC name of [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate (CID 123863546) is [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate.
What is the SMILES notation for [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate?
The canonical SMILES for [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate is CC(C)CC(=O)OC(N)c1cccnc1-c1ccc(OCC2CC2)c(C(N)=O)c1.
What is the InChIKey of [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate?
The InChIKey is ZQZKUUDNVJXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(2)10-19(26)29-22(24)16-4-3-9-25-20(16)15-7-8-18(17(11-15)21(23)27)28-12-14-5-6-14/h3-4,7-9,11,13-14,22H,5-6,10,12,24H2,1-2H3,(H2,23,27).
What are the key properties of [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate?
[amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate has a molecular weight of 397.48 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-[3-carbamoyl-4-(cyclopropylmethoxy)phenyl]-3-pyridinyl]methyl] 3-methylbutanoate is sourced from PubChem (CID 123863546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).