methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate

C23H31N3O3 — CID 118429823

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIInChI=1S/C23H31N3O3/c1-15(2)13-23(3,24)14-29-20-8-7-17(11-19(20)16-5-6-16)18-9-10-25-21(12-18)26-22(27)28-4/h7-12,15-16H,5-6,13-14,24H2,1-4H3,(H,25,26,27)/t23-/m0/s1
InChIKeyWFKGXEHYQJXRJE-QHCPKHFHSA-N
MW397.52 g/mol
LogP4.95
Rot. Bonds8

About methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate (PubChem CID 118429823) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate
PubChem CID118429823
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIInChI=1S/C23H31N3O3/c1-15(2)13-23(3,24)14-29-20-8-7-17(11-19(20)16-5-6-16)18-9-10-25-21(12-18)26-22(27)28-4/h7-12,15-16H,5-6,13-14,24H2,1-4H3,(H,25,26,27)/t23-/m0/s1
InChIKeyWFKGXEHYQJXRJE-QHCPKHFHSA-N
XLogP4.95
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate 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

3-[3-(Benzyloxy)pyridin-2-yl]-1-phenylurea
CID 3663276
US10155760, Example 23
CID 118419711
US10155760, Example 126
CID 118419759
US10155760, Example 6
CID 118419763
US10155760, Example 3
CID 118419786
US10155760, Example 19
CID 118419969
US10155760, Example 21
CID 118420000
US10155760, Example 2
CID 118420021
US10155760, Example 12
CID 118420154
US10155760, Example 43
CID 118420203
US10155760, Example 27
CID 118420285
US10155760, Example 1
CID 118420330

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate (CID 118429823) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate?
The InChIKey is WFKGXEHYQJXRJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15(2)13-23(3,24)14-29-20-8-7-17(11-19(20)16-5-6-16)18-9-10-25-21(12-18)26-22(27)28-4/h7-12,15-16H,5-6,13-14,24H2,1-4H3,(H,25,26,27)/t23-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).