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

C19H27NO2 — CID 177144302

IUPAC(3aS,6S)-6-hydroxy-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(N)=O)C[C@H](O)C3CC[C@@]2(C)CC1
InChIInChI=1S/C19H27NO2/c1-11(2)13-6-8-19(3)9-7-14-15(17(13)19)5-4-12(18(20)22)10-16(14)21/h4-5,11,14,16,21H,6-10H2,1-3H3,(H2,20,22)/t14?,16-,19+/m0/s1
InChIKeyFLNGMJNHGAJUAX-WHJCRDCLSA-N
MW301.43 g/mol
LogP3.25
Rot. Bonds2

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

(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide (PubChem CID 177144302) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide.

Molecular Properties

Compound Name(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
PubChem CID177144302
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(3aS,6S)-6-hydroxy-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(N)=O)C[C@H](O)C3CC[C@@]2(C)CC1
InChIInChI=1S/C19H27NO2/c1-11(2)13-6-8-19(3)9-7-14-15(17(13)19)5-4-12(18(20)22)10-16(14)21/h4-5,11,14,16,21H,6-10H2,1-3H3,(H2,20,22)/t14?,16-,19+/m0/s1
InChIKeyFLNGMJNHGAJUAX-WHJCRDCLSA-N
XLogP3.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The IUPAC name of (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) is (3aS,6S)-6-hydroxy-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 (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The canonical SMILES for (3aS,6S)-6-hydroxy-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(N)=O)C[C@H](O)C3CC[C@@]2(C)CC1.
What is the InChIKey of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The InChIKey is FLNGMJNHGAJUAX-WHJCRDCLSA-N. The full InChI is InChI=1S/C19H27NO2/c1-11(2)13-6-8-19(3)9-7-14-15(17(13)19)5-4-12(18(20)22)10-16(14)21/h4-5,11,14,16,21H,6-10H2,1-3H3,(H2,20,22)/t14?,16-,19+/m0/s1.
What are the key properties of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide is sourced from PubChem (CID 177144302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).