N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide

C31H39N3O2 — CID 44590394

IUPACN-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1[C@@H]2CC[C@H]1CC(N1CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C1)C2
InChIInChI=1S/C31H39N3O2/c1-21-7-6-8-22(2)29(21)31(36)34-25-13-14-26(34)18-28(17-25)32-16-15-27(20-32)33(30(35)24-11-12-24)19-23-9-4-3-5-10-23/h3-10,24-28H,11-20H2,1-2H3/t25-,26+,27-,28?/m1/s1
InChIKeyHLJVPZZJNNJNAJ-AMBQILSMSA-N
MW485.67 g/mol
LogP4.95
Rot. Bonds6

About N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 44590394) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID44590394
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1[C@@H]2CC[C@H]1CC(N1CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C1)C2
InChIInChI=1S/C31H39N3O2/c1-21-7-6-8-22(2)29(21)31(36)34-25-13-14-26(34)18-28(17-25)32-16-15-27(20-32)33(30(35)24-11-12-24)19-23-9-4-3-5-10-23/h3-10,24-28H,11-20H2,1-2H3/t25-,26+,27-,28?/m1/s1
InChIKeyHLJVPZZJNNJNAJ-AMBQILSMSA-N
XLogP4.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 44590394) is N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1cccc(C)c1C(=O)N1[C@@H]2CC[C@H]1CC(N1CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C1)C2.
What is the InChIKey of N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is HLJVPZZJNNJNAJ-AMBQILSMSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-21-7-6-8-22(2)29(21)31(36)34-25-13-14-26(34)18-28(17-25)32-16-15-27(20-32)33(30(35)24-11-12-24)19-23-9-4-3-5-10-23/h3-10,24-28H,11-20H2,1-2H3/t25-,26+,27-,28?/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 485.67 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 44590394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).