(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol

C23H39ClN2O — CID 58457574

IUPAC(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol
SMILESCC(O)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C23H39ClN2O/c1-17(27)22(25-14-18-6-4-5-7-18)15-26-13-12-21(23(2,3)16-26)19-8-10-20(24)11-9-19/h8-10,17-18,20-22,25,27H,4-7,11-16H2,1-3H3/t17?,20?,21?,22-/m0/s1
InChIKeyMYJWLQIBOHUXMS-MUBNQFKJSA-N
MW395.03 g/mol
LogP4.36
Rot. Bonds7

About (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol

(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol (PubChem CID 58457574) has the molecular formula C23H39ClN2O and a molecular weight of 395.03 g/mol. Its IUPAC name is (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol.

Molecular Properties

Compound Name(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol
PubChem CID58457574
Molecular FormulaC23H39ClN2O
Molecular Weight395.03 g/mol
Exact Mass394.28
IUPAC Name(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol
SMILESCC(O)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C23H39ClN2O/c1-17(27)22(25-14-18-6-4-5-7-18)15-26-13-12-21(23(2,3)16-26)19-8-10-20(24)11-9-19/h8-10,17-18,20-22,25,27H,4-7,11-16H2,1-3H3/t17?,20?,21?,22-/m0/s1
InChIKeyMYJWLQIBOHUXMS-MUBNQFKJSA-N
XLogP4.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.03
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol?
The IUPAC name of (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol (CID 58457574) is (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol.
What is the SMILES notation for (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol?
The canonical SMILES for (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol is CC(O)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CCCC1.
What is the InChIKey of (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol?
The InChIKey is MYJWLQIBOHUXMS-MUBNQFKJSA-N. The full InChI is InChI=1S/C23H39ClN2O/c1-17(27)22(25-14-18-6-4-5-7-18)15-26-13-12-21(23(2,3)16-26)19-8-10-20(24)11-9-19/h8-10,17-18,20-22,25,27H,4-7,11-16H2,1-3H3/t17?,20?,21?,22-/m0/s1.
What are the key properties of (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol?
(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol has a molecular weight of 395.03 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol is sourced from PubChem (CID 58457574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).