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

C23H40ClN3O — CID 58457914

IUPAC(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol
SMILESCC(O)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCNC1CCCC1
InChIInChI=1S/C23H40ClN3O/c1-17(28)22(26-16-25-20-6-4-5-7-20)14-27-13-12-21(23(2,3)15-27)18-8-10-19(24)11-9-18/h8,10,17,20-22,25-26,28H,4-7,9,11-16H2,1-3H3/t17?,21?,22-/m0/s1
InChIKeyKAZADUNNZYDHBJ-IVXJCAOYSA-N
MW410.05 g/mol
LogP4.01
Rot. Bonds8

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

(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol (PubChem CID 58457914) has the molecular formula C23H40ClN3O and a molecular weight of 410.05 g/mol. Its IUPAC name is (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol.

Molecular Properties

Compound Name(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol
PubChem CID58457914
Molecular FormulaC23H40ClN3O
Molecular Weight410.05 g/mol
Exact Mass409.29
IUPAC Name(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol
SMILESCC(O)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCNC1CCCC1
InChIInChI=1S/C23H40ClN3O/c1-17(28)22(26-16-25-20-6-4-5-7-20)14-27-13-12-21(23(2,3)15-27)18-8-10-19(24)11-9-18/h8,10,17,20-22,25-26,28H,4-7,9,11-16H2,1-3H3/t17?,21?,22-/m0/s1
InChIKeyKAZADUNNZYDHBJ-IVXJCAOYSA-N
XLogP4.01
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol?
The IUPAC name of (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol (CID 58457914) is (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol.
What is the SMILES notation for (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol?
The canonical SMILES for (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol is CC(O)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCNC1CCCC1.
What is the InChIKey of (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol?
The InChIKey is KAZADUNNZYDHBJ-IVXJCAOYSA-N. The full InChI is InChI=1S/C23H40ClN3O/c1-17(28)22(26-16-25-20-6-4-5-7-20)14-27-13-12-21(23(2,3)15-27)18-8-10-19(24)11-9-18/h8,10,17,20-22,25-26,28H,4-7,9,11-16H2,1-3H3/t17?,21?,22-/m0/s1.
What are the key properties of (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol?
(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol has a molecular weight of 410.05 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol is sourced from PubChem (CID 58457914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).