(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide

C26H30N6O3 — CID 16662875

IUPAC(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)C[C@@H]2C)cc1
InChIInChI=1S/C26H30N6O3/c1-18-17-31(13-14-32(18)26(34)29-15-19-7-10-21(35-2)11-8-19)24-12-9-20(16-28-24)25(33)30-23-6-4-3-5-22(23)27/h3-12,16,18H,13-15,17,27H2,1-2H3,(H,29,34)(H,30,33)/t18-/m0/s1
InChIKeyLHWPZYSKWCXXAY-SFHVURJKSA-N
MW474.57 g/mol
LogP3.35
Rot. Bonds6

About (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide

(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide (PubChem CID 16662875) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
PubChem CID16662875
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)C[C@@H]2C)cc1
InChIInChI=1S/C26H30N6O3/c1-18-17-31(13-14-32(18)26(34)29-15-19-7-10-21(35-2)11-8-19)24-12-9-20(16-28-24)25(33)30-23-6-4-3-5-22(23)27/h3-12,16,18H,13-15,17,27H2,1-2H3,(H,29,34)(H,30,33)/t18-/m0/s1
InChIKeyLHWPZYSKWCXXAY-SFHVURJKSA-N
XLogP3.35
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide (CID 16662875) is (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide is COc1ccc(CNC(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)C[C@@H]2C)cc1.
What is the InChIKey of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is LHWPZYSKWCXXAY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-17-31(13-14-32(18)26(34)29-15-19-7-10-21(35-2)11-8-19)24-12-9-20(16-28-24)25(33)30-23-6-4-3-5-22(23)27/h3-12,16,18H,13-15,17,27H2,1-2H3,(H,29,34)(H,30,33)/t18-/m0/s1.
What are the key properties of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 16662875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).