(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one

C29H48ClN5O2 — CID 86614288

IUPAC(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one
SMILESCON(C)CCN(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCNCC2)CC1
InChIInChI=1S/C29H48ClN5O2/c1-33(37-2)20-21-35(26-6-4-3-5-7-26)27-14-18-34(19-15-27)29(36)28(32-25-12-16-31-17-13-25)22-23-8-10-24(30)11-9-23/h8-11,25-28,31-32H,3-7,12-22H2,1-2H3/t28-/m1/s1
InChIKeyWTXNTELWSHKWQY-MUUNZHRXSA-N
MW534.19 g/mol
LogP3.71
Rot. Bonds11

About (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one

(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one (PubChem CID 86614288) has the molecular formula C29H48ClN5O2 and a molecular weight of 534.19 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one
PubChem CID86614288
Molecular FormulaC29H48ClN5O2
Molecular Weight534.19 g/mol
Exact Mass533.35
IUPAC Name(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one
SMILESCON(C)CCN(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCNCC2)CC1
InChIInChI=1S/C29H48ClN5O2/c1-33(37-2)20-21-35(26-6-4-3-5-7-26)27-14-18-34(19-15-27)29(36)28(32-25-12-16-31-17-13-25)22-23-8-10-24(30)11-9-23/h8-11,25-28,31-32H,3-7,12-22H2,1-2H3/t28-/m1/s1
InChIKeyWTXNTELWSHKWQY-MUUNZHRXSA-N
XLogP3.71
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.19
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one?
The IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one (CID 86614288) is (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one is CON(C)CCN(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCNCC2)CC1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one?
The InChIKey is WTXNTELWSHKWQY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H48ClN5O2/c1-33(37-2)20-21-35(26-6-4-3-5-7-26)27-14-18-34(19-15-27)29(36)28(32-25-12-16-31-17-13-25)22-23-8-10-24(30)11-9-23/h8-11,25-28,31-32H,3-7,12-22H2,1-2H3/t28-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one?
(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one has a molecular weight of 534.19 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one is sourced from PubChem (CID 86614288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).