methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate

C29H38N4O4 — CID 59318026

IUPACmethyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCN(c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cn3)CC2)CC1
InChIInChI=1S/C29H38N4O4/c1-29(2,3)23-10-12-24(13-11-23)31-26(34)22-9-14-25(30-19-22)32-15-17-33(18-16-32)27(35)20-5-7-21(8-6-20)28(36)37-4/h9-14,19-21H,5-8,15-18H2,1-4H3,(H,31,34)
InChIKeyKALXBMZFLCFCLB-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate

methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 59318026) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID59318026
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Namemethyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCN(c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cn3)CC2)CC1
InChIInChI=1S/C29H38N4O4/c1-29(2,3)23-10-12-24(13-11-23)31-26(34)22-9-14-25(30-19-22)32-15-17-33(18-16-32)27(35)20-5-7-21(8-6-20)28(36)37-4/h9-14,19-21H,5-8,15-18H2,1-4H3,(H,31,34)
InChIKeyKALXBMZFLCFCLB-UHFFFAOYSA-N
XLogP4.26
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154737
4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857854
N-(4-acetamidophenyl)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152569
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
4-tert-butyl-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850230
6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133499229
5-(4-acetylpiperazin-1-yl)-N-(4-tert-butylphenyl)pyrazine-2-carboxamide
CID 109279236
2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109264979
6-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 109155138
N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 59318126
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate (CID 59318026) is methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCN(c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cn3)CC2)CC1.
What is the InChIKey of methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is KALXBMZFLCFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-29(2,3)23-10-12-24(13-11-23)31-26(34)22-9-14-25(30-19-22)32-15-17-33(18-16-32)27(35)20-5-7-21(8-6-20)28(36)37-4/h9-14,19-21H,5-8,15-18H2,1-4H3,(H,31,34).
What are the key properties of methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59318026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).