(1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide

C23H34N2O — CID 2327057

IUPAC(1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1
InChIInChI=1S/C23H34N2O/c1-16(2)17-9-8-10-18(11-17)22(5,6)24-20(26)25-15-23(7)13-19(25)12-21(3,4)14-23/h8-11,19H,1,12-15H2,2-7H3,(H,24,26)/t19-,23-/m0/s1
InChIKeyJQMLQOLHEHHADS-CVDCTZTESA-N
MW354.54 g/mol
LogP5.57
Rot. Bonds3

About (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 2327057) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID2327057
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name(1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1
InChIInChI=1S/C23H34N2O/c1-16(2)17-9-8-10-18(11-17)22(5,6)24-20(26)25-15-23(7)13-19(25)12-21(3,4)14-23/h8-11,19H,1,12-15H2,2-7H3,(H,24,26)/t19-,23-/m0/s1
InChIKeyJQMLQOLHEHHADS-CVDCTZTESA-N
XLogP5.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 2327057) is (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide is C=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1.
What is the InChIKey of (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is JQMLQOLHEHHADS-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34N2O/c1-16(2)17-9-8-10-18(11-17)22(5,6)24-20(26)25-15-23(7)13-19(25)12-21(3,4)14-23/h8-11,19H,1,12-15H2,2-7H3,(H,24,26)/t19-,23-/m0/s1.
What are the key properties of (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 354.54 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,3,3-trimethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 2327057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).