(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine

C28H53ClN4 — CID 58457819

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCCN(C)C)C1
InChIInChI=1S/C28H53ClN4/c1-22(2)27(30-18-23-12-16-32(19-23)15-7-14-31(5)6)20-33-17-13-26(28(3,4)21-33)24-8-10-25(29)11-9-24/h8,22-23,25-27,30H,7,9-21H2,1-6H3/t23-,25?,26+,27-/m0/s1
InChIKeyWKFKSVMHJBGISD-BJOCSHRYSA-N
MW481.21 g/mol
LogP4.94
Rot. Bonds11

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457819) has the molecular formula C28H53ClN4 and a molecular weight of 481.21 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
PubChem CID58457819
Molecular FormulaC28H53ClN4
Molecular Weight481.21 g/mol
Exact Mass480.40
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCCN(C)C)C1
InChIInChI=1S/C28H53ClN4/c1-22(2)27(30-18-23-12-16-32(19-23)15-7-14-31(5)6)20-33-17-13-26(28(3,4)21-33)24-8-10-25(29)11-9-24/h8,22-23,25-27,30H,7,9-21H2,1-6H3/t23-,25?,26+,27-/m0/s1
InChIKeyWKFKSVMHJBGISD-BJOCSHRYSA-N
XLogP4.94
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.21
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (CID 58457819) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCCN(C)C)C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is WKFKSVMHJBGISD-BJOCSHRYSA-N. The full InChI is InChI=1S/C28H53ClN4/c1-22(2)27(30-18-23-12-16-32(19-23)15-7-14-31(5)6)20-33-17-13-26(28(3,4)21-33)24-8-10-25(29)11-9-24/h8,22-23,25-27,30H,7,9-21H2,1-6H3/t23-,25?,26+,27-/m0/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 481.21 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[3-(dimethylamino)propyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).