(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H27N3O2 — CID 154565508

IUPAC(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(c1ccc[nH]1)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)NC1CCC1)C2
InChIInChI=1S/C23H27N3O2/c27-21(19-10-5-13-24-19)26-18-11-12-20(26)23(15-18,14-16-6-2-1-3-7-16)22(28)25-17-8-4-9-17/h1-3,5-7,10,13,17-18,20,24H,4,8-9,11-12,14-15H2,(H,25,28)/t18-,20+,23+/m0/s1
InChIKeyROHFEPQHGPBSQM-JXHRLWIKSA-N
MW377.49 g/mol
LogP3.29
Rot. Bonds5

About (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154565508) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154565508
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(c1ccc[nH]1)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)NC1CCC1)C2
InChIInChI=1S/C23H27N3O2/c27-21(19-10-5-13-24-19)26-18-11-12-20(26)23(15-18,14-16-6-2-1-3-7-16)22(28)25-17-8-4-9-17/h1-3,5-7,10,13,17-18,20,24H,4,8-9,11-12,14-15H2,(H,25,28)/t18-,20+,23+/m0/s1
InChIKeyROHFEPQHGPBSQM-JXHRLWIKSA-N
XLogP3.29
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 154565508) is (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(c1ccc[nH]1)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)NC1CCC1)C2.
What is the InChIKey of (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ROHFEPQHGPBSQM-JXHRLWIKSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-21(19-10-5-13-24-19)26-18-11-12-20(26)23(15-18,14-16-6-2-1-3-7-16)22(28)25-17-8-4-9-17/h1-3,5-7,10,13,17-18,20,24H,4,8-9,11-12,14-15H2,(H,25,28)/t18-,20+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154565508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).