[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate

C23H45ClN2O4 — CID 157258042

IUPAC[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)CC1)NC[C@@H]1CC[C@H](CO)C1.O.O.O
InChIInChI=1S/C23H39ClN2O.3H2O/c1-17(2)23(25-14-18-3-4-19(13-18)16-27)15-26-11-9-21(10-12-26)20-5-7-22(24)8-6-20;;;/h5,7,17-19,21,23,25,27H,3-4,6,8-16H2,1-2H3;3*1H2/t18-,19+,23+;;;/m1.../s1
InChIKeyUZMTZZINNACTTP-COKRVQGMSA-N
MW449.08 g/mol
LogP2.09
Rot. Bonds8

About [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate

[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate (PubChem CID 157258042) has the molecular formula C23H45ClN2O4 and a molecular weight of 449.08 g/mol. Its IUPAC name is [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate.

Molecular Properties

Compound Name[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate
PubChem CID157258042
Molecular FormulaC23H45ClN2O4
Molecular Weight449.08 g/mol
Exact Mass448.31
IUPAC Name[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)CC1)NC[C@@H]1CC[C@H](CO)C1.O.O.O
InChIInChI=1S/C23H39ClN2O.3H2O/c1-17(2)23(25-14-18-3-4-19(13-18)16-27)15-26-11-9-21(10-12-26)20-5-7-22(24)8-6-20;;;/h5,7,17-19,21,23,25,27H,3-4,6,8-16H2,1-2H3;3*1H2/t18-,19+,23+;;;/m1.../s1
InChIKeyUZMTZZINNACTTP-COKRVQGMSA-N
XLogP2.09
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.08
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate?
The IUPAC name of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate (CID 157258042) is [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate.
What is the SMILES notation for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate?
The canonical SMILES for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)CC1)NC[C@@H]1CC[C@H](CO)C1.O.O.O.
What is the InChIKey of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate?
The InChIKey is UZMTZZINNACTTP-COKRVQGMSA-N. The full InChI is InChI=1S/C23H39ClN2O.3H2O/c1-17(2)23(25-14-18-3-4-19(13-18)16-27)15-26-11-9-21(10-12-26)20-5-7-22(24)8-6-20;;;/h5,7,17-19,21,23,25,27H,3-4,6,8-16H2,1-2H3;3*1H2/t18-,19+,23+;;;/m1.../s1.
What are the key properties of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate?
[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate has a molecular weight of 449.08 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol;trihydrate is sourced from PubChem (CID 157258042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).