4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide

C34H37N5O2 — CID 46833239

IUPAC4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCCC5)nc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C34H37N5O2/c1-2-41-28-16-12-25(13-17-28)33(40)37-27-14-10-24(11-15-27)31-22-26-23-36-34(35-18-7-21-39-19-5-6-20-39)38-32(26)30-9-4-3-8-29(30)31/h3-4,8-17,23,31H,2,5-7,18-22H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyICNJEZGABNQAFH-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.38
Rot. Bonds10

About 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide

4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (PubChem CID 46833239) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
PubChem CID46833239
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCCC5)nc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C34H37N5O2/c1-2-41-28-16-12-25(13-17-28)33(40)37-27-14-10-24(11-15-27)31-22-26-23-36-34(35-18-7-21-39-19-5-6-20-39)38-32(26)30-9-4-3-8-29(30)31/h3-4,8-17,23,31H,2,5-7,18-22H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyICNJEZGABNQAFH-UHFFFAOYSA-N
XLogP6.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (CID 46833239) is 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCCC5)nc4-c4ccccc43)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?
The InChIKey is ICNJEZGABNQAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-2-41-28-16-12-25(13-17-28)33(40)37-27-14-10-24(11-15-27)31-22-26-23-36-34(35-18-7-21-39-19-5-6-20-39)38-32(26)30-9-4-3-8-29(30)31/h3-4,8-17,23,31H,2,5-7,18-22H2,1H3,(H,37,40)(H,35,36,38).
What are the key properties of 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?
4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide has a molecular weight of 547.70 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is sourced from PubChem (CID 46833239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).