N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide

C68H75N9O2 — CID 91030624

About N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide

N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide (PubChem CID 91030624) has the molecular formula C68H75N9O2 and a molecular weight of 1050.41 g/mol. Its IUPAC name is N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 91030624
• Molecular Formula: C68H75N9O2
• Molecular Weight: 1050.41 g/mol
• Exact Mass: 1049.60
• IUPAC Name: N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc(C2Cc3cnc(NCCCN4CCC(c5cccc(C6CC6C(=O)Cc6ccc(C7Cc8cnc(NCCCN9CCCC9)nc8-c8ccccc87)cc6)c5)C4)nc3-c3ccccc32)cc1)C1CCCCC1
• InChI: InChI=1S/C68H75N9O2/c78-63(37-45-21-23-46(24-22-45)59-39-52-42-71-67(69-30-11-34-76-32-8-9-33-76)74-64(52)57-19-6-4-17-55(57)59)62-41-61(62)50-16-10-15-49(38-50)51-29-36-77(44-51)35-12-31-70-68-72-43-53-40-60(56-18-5-7-20-58(56)65(53)75-68)47-25-27-54(28-26-47)73-66(79)48-13-2-1-3-14-48/h4-7,10,15-28,38,42-43,48,51,59-62H,1-3,8-9,11-14,29-37,39-41,44H2,(H,73,79)(H,69,71,74)(H,70,72,75)
• InChIKey: LYXXLZFEEPJBTG-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 128.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.41
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide (CID 91030624) is N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(C2Cc3cnc(NCCCN4CCC(c5cccc(C6CC6C(=O)Cc6ccc(C7Cc8cnc(NCCCN9CCCC9)nc8-c8ccccc87)cc6)c5)C4)nc3-c3ccccc32)cc1)C1CCCCC1.

What is the InChIKey of N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide?

The InChIKey is LYXXLZFEEPJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75N9O2/c78-63(37-45-21-23-46(24-22-45)59-39-52-42-71-67(69-30-11-34-76-32-8-9-33-76)74-64(52)57-19-6-4-17-55(57)59)62-41-61(62)50-16-10-15-49(38-50)51-29-36-77(44-51)35-12-31-70-68-72-43-53-40-60(56-18-5-7-20-58(56)65(53)75-68)47-25-27-54(28-26-47)73-66(79)48-13-2-1-3-14-48/h4-7,10,15-28,38,42-43,48,51,59-62H,1-3,8-9,11-14,29-37,39-41,44H2,(H,73,79)(H,69,71,74)(H,70,72,75).

What are the key properties of N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide?

N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 1050.41 g/mol, XLogP of 12.60, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-[3-[3-[2-[2-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetyl]cyclopropyl]phenyl]pyrrolidin-1-yl]propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 91030624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).