1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone

C29H36Cl2N4O3 — CID 58202152

IUPAC1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H36Cl2N4O3/c1-33(22-4-3-9-35(16-22)28(37)18-5-7-21(30)8-6-18)27-25(31)26(32-34(27)2)24(36)12-23-19-10-17-11-20(23)15-29(38,13-17)14-19/h5-8,17,19-20,22-23,38H,3-4,9-16H2,1-2H3/t17?,19?,20?,22-,23?,29?/m0/s1
InChIKeyXXVROQNYASNPJJ-SUZWEDQASA-N
MW559.54 g/mol
LogP5.23
Rot. Bonds6

About 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone

1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone (PubChem CID 58202152) has the molecular formula C29H36Cl2N4O3 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone.

Molecular Properties

Compound Name1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
PubChem CID58202152
Molecular FormulaC29H36Cl2N4O3
Molecular Weight559.54 g/mol
Exact Mass558.22
IUPAC Name1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H36Cl2N4O3/c1-33(22-4-3-9-35(16-22)28(37)18-5-7-21(30)8-6-18)27-25(31)26(32-34(27)2)24(36)12-23-19-10-17-11-20(23)15-29(38,13-17)14-19/h5-8,17,19-20,22-23,38H,3-4,9-16H2,1-2H3/t17?,19?,20?,22-,23?,29?/m0/s1
InChIKeyXXVROQNYASNPJJ-SUZWEDQASA-N
XLogP5.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 58202142
[(3S)-1-[5-(4-chlorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95052842
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
1-(4-chlorophenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]ethanone
CID 62547145
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
CID 99882867
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
1-(4-chlorobenzoyl)-N-cyclopropyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46592114
[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 155981854
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide
CID 25182874

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The IUPAC name of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone (CID 58202152) is 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone.
What is the SMILES notation for 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The canonical SMILES for 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone is CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The InChIKey is XXVROQNYASNPJJ-SUZWEDQASA-N. The full InChI is InChI=1S/C29H36Cl2N4O3/c1-33(22-4-3-9-35(16-22)28(37)18-5-7-21(30)8-6-18)27-25(31)26(32-34(27)2)24(36)12-23-19-10-17-11-20(23)15-29(38,13-17)14-19/h5-8,17,19-20,22-23,38H,3-4,9-16H2,1-2H3/t17?,19?,20?,22-,23?,29?/m0/s1.
What are the key properties of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone has a molecular weight of 559.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone is sourced from PubChem (CID 58202152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).