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

C23H39ClN2O — CID 58457946

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
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)CC1)NC[C@@H]1CC[C@H](CO)C1
InChIInChI=1S/C23H39ClN2O/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/t18-,19+,23+/m1/s1
InChIKeyAXCUPVOAOFFBPK-MSYCTHLASA-N
MW395.03 g/mol
LogP4.56
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

[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol (PubChem CID 58457946) has the molecular formula C23H39ClN2O and a molecular weight of 395.03 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.

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
PubChem CID58457946
Molecular FormulaC23H39ClN2O
Molecular Weight395.03 g/mol
Exact Mass394.28
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
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)CC1)NC[C@@H]1CC[C@H](CO)C1
InChIInChI=1S/C23H39ClN2O/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/t18-,19+,23+/m1/s1
InChIKeyAXCUPVOAOFFBPK-MSYCTHLASA-N
XLogP4.56
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.03
LogP ≤ 54.56
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 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?
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 (CID 58457946) 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.
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?
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 is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)CC1)NC[C@@H]1CC[C@H](CO)C1.
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?
The InChIKey is AXCUPVOAOFFBPK-MSYCTHLASA-N. The full InChI is InChI=1S/C23H39ClN2O/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/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?
[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclopentyl]methanol has a molecular weight of 395.03 g/mol, XLogP of 4.56, 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 is sourced from PubChem (CID 58457946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).