N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide

C72H85N11O5 — CID 159503377

IUPACN-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide
SMILESCOc1cc(CCC(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc(OC)c1OC.Cc1ccc(CC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc1C
InChIInChI=1S/C36H42N6O.C36H43N5O4/c1-25-9-10-27(21-26(25)2)22-34(43)39-30-13-11-28(12-14-30)33-23-29-24-38-36(40-35(29)32-8-5-4-7-31(32)33)37-15-6-16-42-19-17-41(3)18-20-42;1-41(2)19-9-8-18-37-36-38-23-26-22-30(28-10-6-7-11-29(28)34(26)40-36)25-13-15-27(16-14-25)39-33(42)17-12-24-20-31(43-3)35(45-5)32(21-24)44-4/h4-5,7-14,21,24,33H,6,15-20,22-23H2,1-3H3,(H,39,43)(H,37,38,40);6-7,10-11,13-16,20-21,23,30H,8-9,12,17-19,22H2,1-5H3,(H,39,42)(H,37,38,40)
InChIKeyLZRCZIYBUHAAGG-UHFFFAOYSA-N
MW1184.54 g/mol
LogP11.86
Rot. Bonds23

About N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide

N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide (PubChem CID 159503377) has the molecular formula C72H85N11O5 and a molecular weight of 1184.54 g/mol. Its IUPAC name is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide
PubChem CID159503377
Molecular FormulaC72H85N11O5
Molecular Weight1184.54 g/mol
Exact Mass1183.67
IUPAC NameN-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide
SMILESCOc1cc(CCC(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc(OC)c1OC.Cc1ccc(CC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc1C
InChIInChI=1S/C36H42N6O.C36H43N5O4/c1-25-9-10-27(21-26(25)2)22-34(43)39-30-13-11-28(12-14-30)33-23-29-24-38-36(40-35(29)32-8-5-4-7-31(32)33)37-15-6-16-42-19-17-41(3)18-20-42;1-41(2)19-9-8-18-37-36-38-23-26-22-30(28-10-6-7-11-29(28)34(26)40-36)25-13-15-27(16-14-25)39-33(42)17-12-24-20-31(43-3)35(45-5)32(21-24)44-4/h4-5,7-14,21,24,33H,6,15-20,22-23H2,1-3H3,(H,39,43)(H,37,38,40);6-7,10-11,13-16,20-21,23,30H,8-9,12,17-19,22H2,1-5H3,(H,39,42)(H,37,38,40)
InChIKeyLZRCZIYBUHAAGG-UHFFFAOYSA-N
XLogP11.86
TPSA171.23 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.54
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide (CID 159503377) is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide is COc1cc(CCC(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc(OC)c1OC.Cc1ccc(CC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc1C.
What is the InChIKey of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide?
The InChIKey is LZRCZIYBUHAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O.C36H43N5O4/c1-25-9-10-27(21-26(25)2)22-34(43)39-30-13-11-28(12-14-30)33-23-29-24-38-36(40-35(29)32-8-5-4-7-31(32)33)37-15-6-16-42-19-17-41(3)18-20-42;1-41(2)19-9-8-18-37-36-38-23-26-22-30(28-10-6-7-11-29(28)34(26)40-36)25-13-15-27(16-14-25)39-33(42)17-12-24-20-31(43-3)35(45-5)32(21-24)44-4/h4-5,7-14,21,24,33H,6,15-20,22-23H2,1-3H3,(H,39,43)(H,37,38,40);6-7,10-11,13-16,20-21,23,30H,8-9,12,17-19,22H2,1-5H3,(H,39,42)(H,37,38,40).
What are the key properties of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide?
N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide has a molecular weight of 1184.54 g/mol, XLogP of 11.86, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide;2-(3,4-dimethylphenyl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 159503377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).