6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide

C21H31NO2 — CID 177144269

IUPAC6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
SMILESCC(C)C1=C2C3=CC=C(C(=O)N(C)C)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C21H31NO2/c1-13(2)15-8-10-21(3)11-9-16-17(19(15)21)7-6-14(12-18(16)23)20(24)22(4)5/h6-7,13,16,18,23H,8-12H2,1-5H3
InChIKeyCXBGOOOEWMVQDA-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.85
Rot. Bonds2

About 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide

6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide (PubChem CID 177144269) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
PubChem CID177144269
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
SMILESCC(C)C1=C2C3=CC=C(C(=O)N(C)C)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C21H31NO2/c1-13(2)15-8-10-21(3)11-9-16-17(19(15)21)7-6-14(12-18(16)23)20(24)22(4)5/h6-7,13,16,18,23H,8-12H2,1-5H3
InChIKeyCXBGOOOEWMVQDA-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144137
6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144206
6-hydroxy-N,3a-dimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144222
6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144293
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144302

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The IUPAC name of 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide (CID 177144269) is 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide.
What is the SMILES notation for 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The canonical SMILES for 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide is CC(C)C1=C2C3=CC=C(C(=O)N(C)C)CC(O)C3CCC2(C)CC1.
What is the InChIKey of 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The InChIKey is CXBGOOOEWMVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-13(2)15-8-10-21(3)11-9-16-17(19(15)21)7-6-14(12-18(16)23)20(24)22(4)5/h6-7,13,16,18,23H,8-12H2,1-5H3.
What are the key properties of 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide has a molecular weight of 329.48 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide is sourced from PubChem (CID 177144269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).