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

C26H49ClN4 — CID 58457539

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]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(CN(C)C)C1
InChIInChI=1S/C26H49ClN4/c1-20(2)25(28-15-21-11-13-31(16-21)19-29(5)6)17-30-14-12-24(26(3,4)18-30)22-7-9-23(27)10-8-22/h7,20-21,23-25,28H,8-19H2,1-6H3/t21-,23?,24+,25-/m0/s1
InChIKeyNRUNOHXRKOOPOE-DXYSSBMJSA-N
MW453.16 g/mol
LogP4.51
Rot. Bonds9

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

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457539) has the molecular formula C26H49ClN4 and a molecular weight of 453.16 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]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-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
PubChem CID58457539
Molecular FormulaC26H49ClN4
Molecular Weight453.16 g/mol
Exact Mass452.36
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]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(CN(C)C)C1
InChIInChI=1S/C26H49ClN4/c1-20(2)25(28-15-21-11-13-31(16-21)19-29(5)6)17-30-14-12-24(26(3,4)18-30)22-7-9-23(27)10-8-22/h7,20-21,23-25,28H,8-19H2,1-6H3/t21-,23?,24+,25-/m0/s1
InChIKeyNRUNOHXRKOOPOE-DXYSSBMJSA-N
XLogP4.51
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.16
LogP ≤ 54.51
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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (CID 58457539) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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(CN(C)C)C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is NRUNOHXRKOOPOE-DXYSSBMJSA-N. The full InChI is InChI=1S/C26H49ClN4/c1-20(2)25(28-15-21-11-13-31(16-21)19-29(5)6)17-30-14-12-24(26(3,4)18-30)22-7-9-23(27)10-8-22/h7,20-21,23-25,28H,8-19H2,1-6H3/t21-,23?,24+,25-/m0/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 453.16 g/mol, XLogP of 4.51, 9 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-[(dimethylamino)methyl]pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).