[2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate

C27H38N4O5S — CID 143648991

IUPAC[2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate
SMILESCOCCN(CC1CC1)c1cc(COC(=O)C2NCCCC2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H38N4O5S/c1-30(37(3,33)34)24-16-21(17-25(29-24)31(14-15-35-2)18-20-11-12-20)19-36-27(32)26-23(10-7-13-28-26)22-8-5-4-6-9-22/h4-6,8-9,16-17,20,23,26,28H,7,10-15,18-19H2,1-3H3
InChIKeyHCVWHSGVQBDMBO-UHFFFAOYSA-N
MW530.69 g/mol
LogP2.92
Rot. Bonds12

About [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate

[2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate (PubChem CID 143648991) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate
PubChem CID143648991
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Name[2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate
SMILESCOCCN(CC1CC1)c1cc(COC(=O)C2NCCCC2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H38N4O5S/c1-30(37(3,33)34)24-16-21(17-25(29-24)31(14-15-35-2)18-20-11-12-20)19-36-27(32)26-23(10-7-13-28-26)22-8-5-4-6-9-22/h4-6,8-9,16-17,20,23,26,28H,7,10-15,18-19H2,1-3H3
InChIKeyHCVWHSGVQBDMBO-UHFFFAOYSA-N
XLogP2.92
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate?
The IUPAC name of [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate (CID 143648991) is [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate?
The canonical SMILES for [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate is COCCN(CC1CC1)c1cc(COC(=O)C2NCCCC2c2ccccc2)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate?
The InChIKey is HCVWHSGVQBDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-30(37(3,33)34)24-16-21(17-25(29-24)31(14-15-35-2)18-20-11-12-20)19-36-27(32)26-23(10-7-13-28-26)22-8-5-4-6-9-22/h4-6,8-9,16-17,20,23,26,28H,7,10-15,18-19H2,1-3H3.
What are the key properties of [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate?
[2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate has a molecular weight of 530.69 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(2-methoxyethyl)amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl 3-phenylpiperidine-2-carboxylate is sourced from PubChem (CID 143648991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).