(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate

C25H35ClN4O4 — CID 170120253

IUPAC(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate
SMILESO=C[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCNCC1
InChIInChI=1S/C25H35ClN4O4/c26-21-8-4-5-9-22(21)34-25(33)29-14-15-30(20(16-29)17-31)24(32)23(18-10-12-27-13-11-18)28-19-6-2-1-3-7-19/h4-5,8-9,17-20,23,27-28H,1-3,6-7,10-16H2/t20-,23+/m0/s1
InChIKeyJIISXKJBWLBJGL-NZQKXSOJSA-N
MW491.03 g/mol
LogP2.84
Rot. Bonds6

About (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate

(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate (PubChem CID 170120253) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate
PubChem CID170120253
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate
SMILESO=C[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCNCC1
InChIInChI=1S/C25H35ClN4O4/c26-21-8-4-5-9-22(21)34-25(33)29-14-15-30(20(16-29)17-31)24(32)23(18-10-12-27-13-11-18)28-19-6-2-1-3-7-19/h4-5,8-9,17-20,23,27-28H,1-3,6-7,10-16H2/t20-,23+/m0/s1
InChIKeyJIISXKJBWLBJGL-NZQKXSOJSA-N
XLogP2.84
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate with MolForge

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Related Compounds

(2-chlorophenyl) (3S)-4-[2-(1-acetylpiperidin-4-yl)-2-(cyclohexylamino)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263871
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263833
(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263675
(2-chlorophenyl) 4-ethylpiperidine-1-carboxylate
CID 89322008
2-(2-chlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388216
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119839344
N-[2-(2-methylpiperidin-1-yl)-2-oxo-1-piperidin-4-ylethyl]benzamide
CID 24714954
1-(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)-3-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]urea
CID 143360196
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
(2-chlorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175094409
2-(cycloheptylamino)-2-(2,6-dichlorophenyl)acetic acid
CID 60998445
1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
CID 126794413

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate?
The IUPAC name of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate (CID 170120253) is (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate is O=C[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCNCC1.
What is the InChIKey of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate?
The InChIKey is JIISXKJBWLBJGL-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c26-21-8-4-5-9-22(21)34-25(33)29-14-15-30(20(16-29)17-31)24(32)23(18-10-12-27-13-11-18)28-19-6-2-1-3-7-19/h4-5,8-9,17-20,23,27-28H,1-3,6-7,10-16H2/t20-,23+/m0/s1.
What are the key properties of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate?
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate has a molecular weight of 491.03 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate is sourced from PubChem (CID 170120253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).