N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

C25H43NO2 — CID 143074977

IUPACN-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESCC(=O)CCC1(C)C(C)CCC2C1CCC1(C)C(C(=O)NC(C)(C)C)CCC21
InChIInChI=1S/C25H43NO2/c1-16-8-9-18-19-10-11-21(22(28)26-23(3,4)5)25(19,7)15-13-20(18)24(16,6)14-12-17(2)27/h16,18-21H,8-15H2,1-7H3,(H,26,28)
InChIKeyDQNSZPPVGBBBRM-UHFFFAOYSA-N
MW389.62 g/mol
LogP5.77
Rot. Bonds4

About N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 143074977) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID143074977
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC NameN-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESCC(=O)CCC1(C)C(C)CCC2C1CCC1(C)C(C(=O)NC(C)(C)C)CCC21
InChIInChI=1S/C25H43NO2/c1-16-8-9-18-19-10-11-21(22(28)26-23(3,4)5)25(19,7)15-13-20(18)24(16,6)14-12-17(2)27/h16,18-21H,8-15H2,1-7H3,(H,26,28)
InChIKeyDQNSZPPVGBBBRM-UHFFFAOYSA-N
XLogP5.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 143074977) is N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is CC(=O)CCC1(C)C(C)CCC2C1CCC1(C)C(C(=O)NC(C)(C)C)CCC21.
What is the InChIKey of N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is DQNSZPPVGBBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c1-16-8-9-18-19-10-11-21(22(28)26-23(3,4)5)25(19,7)15-13-20(18)24(16,6)14-12-17(2)27/h16,18-21H,8-15H2,1-7H3,(H,26,28).
What are the key properties of N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 389.62 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3a,6,7-trimethyl-6-(3-oxobutyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 143074977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).