N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C99H109Cl8N17 — CID 159313957

About N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 159313957) has the molecular formula C99H109Cl8N17 and a molecular weight of 1820.70 g/mol. Its IUPAC name is N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 159313957
• Molecular Formula: C99H109Cl8N17
• Molecular Weight: 1820.70 g/mol
• Exact Mass: 1815.66
• IUPAC Name: N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CN(C)CCCCCNc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CN(C)CCCCNc1ncc2c(n1)-c1ccccc1[C@@H](c1ccc(Cl)c(Cl)c1)C2.CN(C)CCCCNc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CN1CCN(CCCNc2ncc3c(n2)-c2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C3)CC1
• InChI: InChI=1S/C26H29Cl2N5.C25H28Cl2N4.2C24H26Cl2N4/c1-32-11-13-33(14-12-32)10-4-9-29-26-30-17-19-15-22(18-7-8-23(27)24(28)16-18)20-5-2-3-6-21(20)25(19)31-26;1-31(2)13-7-3-6-12-28-25-29-16-18-14-21(17-10-11-22(26)23(27)15-17)19-8-4-5-9-20(19)24(18)30-25;2*1-30(2)12-6-5-11-27-24-28-15-17-13-20(16-9-10-21(25)22(26)14-16)18-7-3-4-8-19(18)23(17)29-24/h2-3,5-8,16-17,22H,4,9-15H2,1H3,(H,29,30,31);4-5,8-11,15-16,21H,3,6-7,12-14H2,1-2H3,(H,28,29,30);2*3-4,7-10,14-15,20H,5-6,11-13H2,1-2H3,(H,27,28,29)/t22-;21-;2*20-/m1010/s1
• InChIKey: LCWZMSVFFYDBFD-JLEUUACJSA-N
• XLogP: 23.25
• TPSA: 167.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.70
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 159313957) is N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CN(C)CCCCCNc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CN(C)CCCCNc1ncc2c(n1)-c1ccccc1[C@@H](c1ccc(Cl)c(Cl)c1)C2.CN(C)CCCCNc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CN1CCN(CCCNc2ncc3c(n2)-c2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C3)CC1.

What is the InChIKey of N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is LCWZMSVFFYDBFD-JLEUUACJSA-N. The full InChI is InChI=1S/C26H29Cl2N5.C25H28Cl2N4.2C24H26Cl2N4/c1-32-11-13-33(14-12-32)10-4-9-29-26-30-17-19-15-22(18-7-8-23(27)24(28)16-18)20-5-2-3-6-21(20)25(19)31-26;1-31(2)13-7-3-6-12-28-25-29-16-18-14-21(17-10-11-22(26)23(27)15-17)19-8-4-5-9-20(19)24(18)30-25;2*1-30(2)12-6-5-11-27-24-28-15-17-13-20(16-9-10-21(25)22(26)14-16)18-7-3-4-8-19(18)23(17)29-24/h2-3,5-8,16-17,22H,4,9-15H2,1H3,(H,29,30,31);4-5,8-11,15-16,21H,3,6-7,12-14H2,1-2H3,(H,28,29,30);2*3-4,7-10,14-15,20H,5-6,11-13H2,1-2H3,(H,27,28,29)/t22-;21-;2*20-/m1010/s1.

What are the key properties of N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 1820.70 g/mol, XLogP of 23.25, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylbutane-1,4-diamine;N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N'-dimethylpentane-1,5-diamine;(6R)-6-(3,4-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 159313957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).