(6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C33H37ClN4 — CID 163667251

About (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

(6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 163667251) has the molecular formula C33H37ClN4 and a molecular weight of 525.14 g/mol. Its IUPAC name is (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 163667251
• Molecular Formula: C33H37ClN4
• Molecular Weight: 525.14 g/mol
• Exact Mass: 524.27
• IUPAC Name: (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CN(CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](C2C=CC(Cl)=CC2)C3)cc1)C1CCCCC1
• InChI: InChI=1S/C33H37ClN4/c1-38(28-7-3-2-4-8-28)20-19-23-11-17-27(18-12-23)36-33-35-22-25-21-31(24-13-15-26(34)16-14-24)29-9-5-6-10-30(29)32(25)37-33/h5-6,9-13,15-18,22,24,28,31H,2-4,7-8,14,19-21H2,1H3,(H,35,36,37)/t24?,31-/m0/s1
• InChIKey: IZNWZVYJQZEMKU-KEASEGHRSA-N
• XLogP: 8.03
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.14
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 163667251) is (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CN(CCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](C2C=CC(Cl)=CC2)C3)cc1)C1CCCCC1.

What is the InChIKey of (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is IZNWZVYJQZEMKU-KEASEGHRSA-N. The full InChI is InChI=1S/C33H37ClN4/c1-38(28-7-3-2-4-8-28)20-19-23-11-17-27(18-12-23)36-33-35-22-25-21-31(24-13-15-26(34)16-14-24)29-9-5-6-10-30(29)32(25)37-33/h5-6,9-13,15-18,22,24,28,31H,2-4,7-8,14,19-21H2,1H3,(H,35,36,37)/t24?,31-/m0/s1.

What are the key properties of (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

(6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 525.14 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)-N-[4-[2-[cyclohexyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 163667251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).