(4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

C21H31NO — CID 70697007

IUPAC(4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESOC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H31NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-3,6-7,17-21,23H,4-5,8-15H2/t18-,19-,20?,21?/m0/s1
InChIKeyKBAUXYUOKBLCFC-IKJYFWGWSA-N
MW313.48 g/mol
LogP4.20
Rot. Bonds2

About (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

(4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (PubChem CID 70697007) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.

Molecular Properties

Compound Name(4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
PubChem CID70697007
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name(4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESOC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H31NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-3,6-7,17-21,23H,4-5,8-15H2/t18-,19-,20?,21?/m0/s1
InChIKeyKBAUXYUOKBLCFC-IKJYFWGWSA-N
XLogP4.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The IUPAC name of (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (CID 70697007) is (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.
What is the SMILES notation for (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The canonical SMILES for (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1.
What is the InChIKey of (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The InChIKey is KBAUXYUOKBLCFC-IKJYFWGWSA-N. The full InChI is InChI=1S/C21H31NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-3,6-7,17-21,23H,4-5,8-15H2/t18-,19-,20?,21?/m0/s1.
What are the key properties of (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
(4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol has a molecular weight of 313.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-(4-phenylpiperidin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is sourced from PubChem (CID 70697007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).