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

C24H50ClN3O4 — CID 160764285

IUPAC(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate
SMILESC.CC(O)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCNC1CCCC1.O.O.O
InChIInChI=1S/C23H40ClN3O.CH4.3H2O/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;1H4;3*1H2/t17?,21?,22-;;;;/m0..../s1
InChIKeyZFFPEKZTVZCPFI-GNPVNSHLSA-N
MW480.13 g/mol
LogP2.17
Rot. Bonds8

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

(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate (PubChem CID 160764285) has the molecular formula C24H50ClN3O4 and a molecular weight of 480.13 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;methane;trihydrate.

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;methane;trihydrate
PubChem CID160764285
Molecular FormulaC24H50ClN3O4
Molecular Weight480.13 g/mol
Exact Mass479.35
IUPAC Name(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate
SMILESC.CC(O)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCNC1CCCC1.O.O.O
InChIInChI=1S/C23H40ClN3O.CH4.3H2O/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;1H4;3*1H2/t17?,21?,22-;;;;/m0..../s1
InChIKeyZFFPEKZTVZCPFI-GNPVNSHLSA-N
XLogP2.17
TPSA142.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.13
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate with MolForge

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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;methane;trihydrate?
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;methane;trihydrate (CID 160764285) is (3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate.
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;methane;trihydrate?
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;methane;trihydrate is C.CC(O)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCNC1CCCC1.O.O.O.
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;methane;trihydrate?
The InChIKey is ZFFPEKZTVZCPFI-GNPVNSHLSA-N. The full InChI is InChI=1S/C23H40ClN3O.CH4.3H2O/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;1H4;3*1H2/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;methane;trihydrate?
(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate has a molecular weight of 480.13 g/mol, XLogP of 2.17, 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;methane;trihydrate is sourced from PubChem (CID 160764285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).