N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide

C33H41N5O — CID 25112470

IUPACN-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide
SMILESCN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C33H41N5O/c1-36(21-11-4-12-22-37-23-13-14-24-37)33-35-30-20-10-9-19-29(30)31(38(33)28-17-7-3-8-18-28)25-32(39)34-26-27-15-5-2-6-16-27/h2-3,5-10,15-20,31H,4,11-14,21-26H2,1H3,(H,34,39)
InChIKeyDKHAGFIMNLTLHC-UHFFFAOYSA-N
MW523.73 g/mol
LogP6.14
Rot. Bonds11

About N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide

N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide (PubChem CID 25112470) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide
PubChem CID25112470
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC NameN-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide
SMILESCN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C33H41N5O/c1-36(21-11-4-12-22-37-23-13-14-24-37)33-35-30-20-10-9-19-29(30)31(38(33)28-17-7-3-8-18-28)25-32(39)34-26-27-15-5-2-6-16-27/h2-3,5-10,15-20,31H,4,11-14,21-26H2,1H3,(H,34,39)
InChIKeyDKHAGFIMNLTLHC-UHFFFAOYSA-N
XLogP6.14
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide (CID 25112470) is N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide is CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide?
The InChIKey is DKHAGFIMNLTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c1-36(21-11-4-12-22-37-23-13-14-24-37)33-35-30-20-10-9-19-29(30)31(38(33)28-17-7-3-8-18-28)25-32(39)34-26-27-15-5-2-6-16-27/h2-3,5-10,15-20,31H,4,11-14,21-26H2,1H3,(H,34,39).
What are the key properties of N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide?
N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide has a molecular weight of 523.73 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetamide is sourced from PubChem (CID 25112470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).