2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide

C28H29N5O2 — CID 178079701

IUPAC2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CN(C(=O)c2cncc3cc[nH]c23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N5O2/c1-29-25(34)16-23-19-32(28(35)24-18-30-17-22-12-13-31-26(22)24)14-15-33(23)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,17-18,23,27,31H,14-16,19H2,1H3,(H,29,34)/t23-/m1/s1
InChIKeyBMZIMNBWQMJJAI-HSZRJFAPSA-N
MW467.57 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide

2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide (PubChem CID 178079701) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide
PubChem CID178079701
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CN(C(=O)c2cncc3cc[nH]c23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N5O2/c1-29-25(34)16-23-19-32(28(35)24-18-30-17-22-12-13-31-26(22)24)14-15-33(23)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,17-18,23,27,31H,14-16,19H2,1H3,(H,29,34)/t23-/m1/s1
InChIKeyBMZIMNBWQMJJAI-HSZRJFAPSA-N
XLogP3.62
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide (CID 178079701) is 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1CN(C(=O)c2cncc3cc[nH]c23)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide?
The InChIKey is BMZIMNBWQMJJAI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-29-25(34)16-23-19-32(28(35)24-18-30-17-22-12-13-31-26(22)24)14-15-33(23)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,17-18,23,27,31H,14-16,19H2,1H3,(H,29,34)/t23-/m1/s1.
What are the key properties of 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide?
2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide has a molecular weight of 467.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 178079701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).