(4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide

C33H42N6O4 — CID 160937568

IUPAC(4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1ccc(COC(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)cc1.Cc1cccnc1NC(=O)C1CCNCC1
InChIInChI=1S/C21H25N3O3.C12H17N3O/c1-15-5-7-17(8-6-15)14-27-21(26)24-12-9-18(10-13-24)20(25)23-19-16(2)4-3-11-22-19;1-9-3-2-6-14-11(9)15-12(16)10-4-7-13-8-5-10/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,22,23,25);2-3,6,10,13H,4-5,7-8H2,1H3,(H,14,15,16)
InChIKeySUBOSIRXNRUCNK-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.01
Rot. Bonds6

About (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide

(4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 160937568) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide
PubChem CID160937568
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Name(4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1ccc(COC(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)cc1.Cc1cccnc1NC(=O)C1CCNCC1
InChIInChI=1S/C21H25N3O3.C12H17N3O/c1-15-5-7-17(8-6-15)14-27-21(26)24-12-9-18(10-13-24)20(25)23-19-16(2)4-3-11-22-19;1-9-3-2-6-14-11(9)15-12(16)10-4-7-13-8-5-10/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,22,23,25);2-3,6,10,13H,4-5,7-8H2,1H3,(H,14,15,16)
InChIKeySUBOSIRXNRUCNK-UHFFFAOYSA-N
XLogP5.01
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71453980
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
benzyl N-[2-oxo-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-yl]carbamate
CID 44144243
(R)-3-Benzyloxycarbonylamino-4-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-butyric acid
CID 44291498
benzyl N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
CID 117888639
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554645
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
US10251893, Cpd 171
CID 145995114
benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate
CID 45281065
Benzyl (2-oxo-2-(((2-(2-oxopyrrolidin-1-yl)pyridin-4-yl)methyl)amino)ethyl)carbamate
CID 122246102

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide (CID 160937568) is (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide is Cc1ccc(COC(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)cc1.Cc1cccnc1NC(=O)C1CCNCC1.
What is the InChIKey of (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is SUBOSIRXNRUCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.C12H17N3O/c1-15-5-7-17(8-6-15)14-27-21(26)24-12-9-18(10-13-24)20(25)23-19-16(2)4-3-11-22-19;1-9-3-2-6-14-11(9)15-12(16)10-4-7-13-8-5-10/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,22,23,25);2-3,6,10,13H,4-5,7-8H2,1H3,(H,14,15,16).
What are the key properties of (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide?
(4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[(3-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate;N-(3-methyl-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 160937568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).