4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide

C27H40N2O3 — CID 58497677

IUPAC4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc2c(c1O)C[C@@H]1N(C(=O)C3CCC(C(N)=O)CC3)CC[C@]2(C)C1(C)C
InChIInChI=1S/C27H40N2O3/c1-25(2,3)20-12-11-19-18(22(20)30)15-21-26(4,5)27(19,6)13-14-29(21)24(32)17-9-7-16(8-10-17)23(28)31/h11-12,16-17,21,30H,7-10,13-15H2,1-6H3,(H2,28,31)/t16?,17?,21-,27-/m0/s1
InChIKeyYLWURBSKLKOQFW-REEVKPFDSA-N
MW440.63 g/mol
LogP4.42
Rot. Bonds2

About 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide

4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide (PubChem CID 58497677) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide
PubChem CID58497677
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc2c(c1O)C[C@@H]1N(C(=O)C3CCC(C(N)=O)CC3)CC[C@]2(C)C1(C)C
InChIInChI=1S/C27H40N2O3/c1-25(2,3)20-12-11-19-18(22(20)30)15-21-26(4,5)27(19,6)13-14-29(21)24(32)17-9-7-16(8-10-17)23(28)31/h11-12,16-17,21,30H,7-10,13-15H2,1-6H3,(H2,28,31)/t16?,17?,21-,27-/m0/s1
InChIKeyYLWURBSKLKOQFW-REEVKPFDSA-N
XLogP4.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide (CID 58497677) is 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide is CC(C)(C)c1ccc2c(c1O)C[C@@H]1N(C(=O)C3CCC(C(N)=O)CC3)CC[C@]2(C)C1(C)C.
What is the InChIKey of 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is YLWURBSKLKOQFW-REEVKPFDSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-25(2,3)20-12-11-19-18(22(20)30)15-21-26(4,5)27(19,6)13-14-29(21)24(32)17-9-7-16(8-10-17)23(28)31/h11-12,16-17,21,30H,7-10,13-15H2,1-6H3,(H2,28,31)/t16?,17?,21-,27-/m0/s1.
What are the key properties of 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide?
4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 440.63 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58497677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).