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

C21H31NO3 — CID 177144293

IUPAC6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-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)NCCO)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C21H31NO3/c1-13(2)15-6-8-21(3)9-7-16-17(19(15)21)5-4-14(12-18(16)24)20(25)22-10-11-23/h4-5,13,16,18,23-24H,6-12H2,1-3H3,(H,22,25)
InChIKeyRKBSNJAZBURWTD-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.88
Rot. Bonds4

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

6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide (PubChem CID 177144293) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
PubChem CID177144293
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-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)NCCO)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C21H31NO3/c1-13(2)15-6-8-21(3)9-7-16-17(19(15)21)5-4-14(12-18(16)24)20(25)22-10-11-23/h4-5,13,16,18,23-24H,6-12H2,1-3H3,(H,22,25)
InChIKeyRKBSNJAZBURWTD-UHFFFAOYSA-N
XLogP2.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
CID 143858819
1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150400233
5-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 150408517
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,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144269
N-[[(3aS,5aR,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl]methyl]cyclobutanecarboxamide
CID 177144273
(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
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one
CID 143858820

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The IUPAC name of 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) is 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-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-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The canonical SMILES for 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-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)NCCO)CC(O)C3CCC2(C)CC1.
What is the InChIKey of 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The InChIKey is RKBSNJAZBURWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-13(2)15-6-8-21(3)9-7-16-17(19(15)21)5-4-14(12-18(16)24)20(25)22-10-11-23/h4-5,13,16,18,23-24H,6-12H2,1-3H3,(H,22,25).
What are the key properties of 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide has a molecular weight of 345.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide is sourced from PubChem (CID 177144293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).