methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate

C35H45N5O3 — CID 69494586

IUPACmethyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(NC2CCN(Cc3ccc(C(=O)NC4CCCCC4)nc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C35H45N5O3/c1-43-35(42)29-15-12-26(13-16-29)22-36-24-33(28-8-4-2-5-9-28)38-31-18-20-40(21-19-31)25-27-14-17-32(37-23-27)34(41)39-30-10-6-3-7-11-30/h2,4-5,8-9,12-17,23,30-31,33,36,38H,3,6-7,10-11,18-22,24-25H2,1H3,(H,39,41)
InChIKeySMLJWEOFGYTHTN-UHFFFAOYSA-N
MW583.78 g/mol
LogP5.02
Rot. Bonds12

About methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate

methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate (PubChem CID 69494586) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate
PubChem CID69494586
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC Namemethyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(NC2CCN(Cc3ccc(C(=O)NC4CCCCC4)nc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C35H45N5O3/c1-43-35(42)29-15-12-26(13-16-29)22-36-24-33(28-8-4-2-5-9-28)38-31-18-20-40(21-19-31)25-27-14-17-32(37-23-27)34(41)39-30-10-6-3-7-11-30/h2,4-5,8-9,12-17,23,30-31,33,36,38H,3,6-7,10-11,18-22,24-25H2,1H3,(H,39,41)
InChIKeySMLJWEOFGYTHTN-UHFFFAOYSA-N
XLogP5.02
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate with MolForge

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Related Compounds

5-(4-benzylpiperazine-1-carbonyl)-N-(1-benzylpiperidin-4-yl)pyridine-2-carboxamide
CID 56650667
methyl 6-(cyclopentylcarbamoyl)pyridine-3-carboxylate
CID 31939115
5-(4-benzylpiperazin-1-yl)-N-cyclopentylpyridine-2-carboxamide
CID 109182201
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(1-phenylethyl)piperidin-4-yl]pyridine-2-carboxamide
CID 56652713
methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate
CID 24732678
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
5-(4-benzylbenzoyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 122486199
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
N-(1-benzylpiperidin-4-yl)-6-methylpyridine-2-carboxamide
CID 31926879

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate (CID 69494586) is methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNCC(NC2CCN(Cc3ccc(C(=O)NC4CCCCC4)nc3)CC2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate?
The InChIKey is SMLJWEOFGYTHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-43-35(42)29-15-12-26(13-16-29)22-36-24-33(28-8-4-2-5-9-28)38-31-18-20-40(21-19-31)25-27-14-17-32(37-23-27)34(41)39-30-10-6-3-7-11-30/h2,4-5,8-9,12-17,23,30-31,33,36,38H,3,6-7,10-11,18-22,24-25H2,1H3,(H,39,41).
What are the key properties of methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate?
methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate has a molecular weight of 583.78 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[1-[[6-(cyclohexylcarbamoyl)-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 69494586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).