N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide

C26H31NO2 — CID 177144212

IUPACN,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide
SMILESCC(C)C1=C2C3=CC=C(C(=O)N(C)c4ccccc4)CC(=O)C3CCC2(C)CC1
InChIInChI=1S/C26H31NO2/c1-17(2)20-12-14-26(3)15-13-21-22(24(20)26)11-10-18(16-23(21)28)25(29)27(4)19-8-6-5-7-9-19/h5-11,17,21H,12-16H2,1-4H3
InChIKeyHWNAOMHTULQEBJ-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.64
Rot. Bonds3

About N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide

N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide (PubChem CID 177144212) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide.

Molecular Properties

Compound NameN,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide
PubChem CID177144212
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide
SMILESCC(C)C1=C2C3=CC=C(C(=O)N(C)c4ccccc4)CC(=O)C3CCC2(C)CC1
InChIInChI=1S/C26H31NO2/c1-17(2)20-12-14-26(3)15-13-21-22(24(20)26)11-10-18(16-23(21)28)25(29)27(4)19-8-6-5-7-9-19/h5-11,17,21H,12-16H2,1-4H3
InChIKeyHWNAOMHTULQEBJ-UHFFFAOYSA-N
XLogP5.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide?
The IUPAC name of N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide (CID 177144212) is N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide.
What is the SMILES notation for N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide?
The canonical SMILES for N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide is CC(C)C1=C2C3=CC=C(C(=O)N(C)c4ccccc4)CC(=O)C3CCC2(C)CC1.
What is the InChIKey of N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide?
The InChIKey is HWNAOMHTULQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-17(2)20-12-14-26(3)15-13-21-22(24(20)26)11-10-18(16-23(21)28)25(29)27(4)19-8-6-5-7-9-19/h5-11,17,21H,12-16H2,1-4H3.
What are the key properties of N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide?
N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide is sourced from PubChem (CID 177144212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).