1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide

C27H33N3O3 — CID 42323111

IUPAC1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cn(Cc3ccccc3)cc(C(=O)NC3CC3)c2=O)C1
InChIInChI=1S/C27H33N3O3/c1-26(2)11-20-12-27(3,16-26)17-30(20)25(33)22-15-29(13-18-7-5-4-6-8-18)14-21(23(22)31)24(32)28-19-9-10-19/h4-8,14-15,19-20H,9-13,16-17H2,1-3H3,(H,28,32)/t20-,27-/m0/s1
InChIKeyYKCHECPVQHMVEG-DCFHFQCYSA-N
MW447.58 g/mol
LogP3.83
Rot. Bonds5

About 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide

1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide (PubChem CID 42323111) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide
PubChem CID42323111
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cn(Cc3ccccc3)cc(C(=O)NC3CC3)c2=O)C1
InChIInChI=1S/C27H33N3O3/c1-26(2)11-20-12-27(3,16-26)17-30(20)25(33)22-15-29(13-18-7-5-4-6-8-18)14-21(23(22)31)24(32)28-19-9-10-19/h4-8,14-15,19-20H,9-13,16-17H2,1-3H3,(H,28,32)/t20-,27-/m0/s1
InChIKeyYKCHECPVQHMVEG-DCFHFQCYSA-N
XLogP3.83
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide?
The IUPAC name of 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide (CID 42323111) is 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cn(Cc3ccccc3)cc(C(=O)NC3CC3)c2=O)C1.
What is the InChIKey of 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide?
The InChIKey is YKCHECPVQHMVEG-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-26(2)11-20-12-27(3,16-26)17-30(20)25(33)22-15-29(13-18-7-5-4-6-8-18)14-21(23(22)31)24(32)28-19-9-10-19/h4-8,14-15,19-20H,9-13,16-17H2,1-3H3,(H,28,32)/t20-,27-/m0/s1.
What are the key properties of 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide?
1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-cyclopropyl-4-oxo-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 42323111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).