N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

C34H36N4O2 — CID 25118884

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C34H36N4O2/c1-23(2)31(37(19-9-18-35)33(39)26-16-14-24(3)15-17-26)32-36-30-21-28-13-8-7-12-27(28)20-29(30)34(40)38(32)22-25-10-5-4-6-11-25/h4-8,10-17,20-21,23,31H,9,18-19,22,35H2,1-3H3
InChIKeyJECPMWMKTLSGNS-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.09
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 25118884) has the molecular formula C34H36N4O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID25118884
Molecular FormulaC34H36N4O2
Molecular Weight532.69 g/mol
Exact Mass532.28
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C34H36N4O2/c1-23(2)31(37(19-9-18-35)33(39)26-16-14-24(3)15-17-26)32-36-30-21-28-13-8-7-12-27(28)20-29(30)34(40)38(32)22-25-10-5-4-6-11-25/h4-8,10-17,20-21,23,31H,9,18-19,22,35H2,1-3H3
InChIKeyJECPMWMKTLSGNS-UHFFFAOYSA-N
XLogP6.09
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide (CID 25118884) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is JECPMWMKTLSGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2/c1-23(2)31(37(19-9-18-35)33(39)26-16-14-24(3)15-17-26)32-36-30-21-28-13-8-7-12-27(28)20-29(30)34(40)38(32)22-25-10-5-4-6-11-25/h4-8,10-17,20-21,23,31H,9,18-19,22,35H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 532.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxobenzo[g]quinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 25118884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).