5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C51H69Cl2N9O3 — CID 159767511

IUPAC5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN4O2.C25H34ClN5O/c1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20;1-3-21-17-30(24-9-8-23(25(27)32)28-18(24)2)14-15-31(21)22-10-12-29(13-11-22)16-19-4-6-20(26)7-5-19/h5-10,22-23H,4,11-18H2,1-3H3;4-9,21-22H,3,10-17H2,1-2H3,(H2,27,32)/t22-;21-/m00/s1
InChIKeyNFRQLBIMXSVPTO-RANJIIOLSA-N
MW927.08 g/mol
LogP8.10
Rot. Bonds12

About 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 159767511) has the molecular formula C51H69Cl2N9O3 and a molecular weight of 927.08 g/mol. Its IUPAC name is 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID159767511
Molecular FormulaC51H69Cl2N9O3
Molecular Weight927.08 g/mol
Exact Mass925.49
IUPAC Name5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN4O2.C25H34ClN5O/c1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20;1-3-21-17-30(24-9-8-23(25(27)32)28-18(24)2)14-15-31(21)22-10-12-29(13-11-22)16-19-4-6-20(26)7-5-19/h5-10,22-23H,4,11-18H2,1-3H3;4-9,21-22H,3,10-17H2,1-2H3,(H2,27,32)/t22-;21-/m00/s1
InChIKeyNFRQLBIMXSVPTO-RANJIIOLSA-N
XLogP8.10
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.08
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432826
methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 143544888
methyl 5-[(5S)-3-[[4-[[[(3S)-1-(6-carbamoyl-3-pyridinyl)piperidin-3-yl]-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl]amino]methyl]-2-pyridinyl]methyl]-5-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylate
CID 169650858
methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59395989
methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432823
methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 59432824
methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432825
methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432844
methyl 5-[(3S)-3-ethyl-4-[1-(4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 68249016
methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 70861176
methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
CID 157198561
5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 157360753

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 159767511) is 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is NFRQLBIMXSVPTO-RANJIIOLSA-N. The full InChI is InChI=1S/C26H35ClN4O2.C25H34ClN5O/c1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20;1-3-21-17-30(24-9-8-23(25(27)32)28-18(24)2)14-15-31(21)22-10-12-29(13-11-22)16-19-4-6-20(26)7-5-19/h5-10,22-23H,4,11-18H2,1-3H3;4-9,21-22H,3,10-17H2,1-2H3,(H2,27,32)/t22-;21-/m00/s1.
What are the key properties of 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 927.08 g/mol, XLogP of 8.10, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159767511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).