5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide

C27H31N3O3 — CID 167006152

IUPAC5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@H]1C(O)O
InChIInChI=1S/C27H31N3O3/c1-18-22(20-9-4-3-5-10-20)11-8-12-23(18)29-26(31)24-15-14-21(19(2)28-24)17-30-16-7-6-13-25(30)27(32)33/h3-5,8-12,14-15,25,27,32-33H,6-7,13,16-17H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyQYUJLQXQXJWRJW-VWLOTQADSA-N
MW445.56 g/mol
LogP4.28
Rot. Bonds6

About 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide

5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide (PubChem CID 167006152) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide
PubChem CID167006152
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@H]1C(O)O
InChIInChI=1S/C27H31N3O3/c1-18-22(20-9-4-3-5-10-20)11-8-12-23(18)29-26(31)24-15-14-21(19(2)28-24)17-30-16-7-6-13-25(30)27(32)33/h3-5,8-12,14-15,25,27,32-33H,6-7,13,16-17H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyQYUJLQXQXJWRJW-VWLOTQADSA-N
XLogP4.28
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216
methyl 6-[(2-methyl-3-phenylphenyl)carbamoyl]pyridazine-3-carboxylate
CID 129240369
N-(2-methyl-3-phenylphenyl)-5-(piperidin-1-ylmethyl)-1,3-thiazole-2-carboxamide
CID 175846923
4-cyclopropyl-N-[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167074806
1-methyl-N-(2-methyl-3-phenylphenyl)-5-(piperidin-1-ylmethyl)imidazole-2-carboxamide
CID 175846872
N-(2-methyl-3-phenylphenyl)benzamide
CID 70826263
(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166042067
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
6-[(3-chloro-2-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453081
(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 135146329
(2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167074787

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide?
The IUPAC name of 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide (CID 167006152) is 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide is Cc1nc(C(=O)Nc2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@H]1C(O)O.
What is the InChIKey of 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide?
The InChIKey is QYUJLQXQXJWRJW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-22(20-9-4-3-5-10-20)11-8-12-23(18)29-26(31)24-15-14-21(19(2)28-24)17-30-16-7-6-13-25(30)27(32)33/h3-5,8-12,14-15,25,27,32-33H,6-7,13,16-17H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide?
5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 167006152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).