(6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

C31H32BrClN4 — CID 67426790

IUPAC(6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESBrc1cccc([C@@H]2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)c1.Cl
InChIInChI=1S/C31H31BrN4.ClH/c32-25-8-6-7-23(19-25)29-20-24-21-33-31(35-30(24)28-10-3-2-9-27(28)29)34-26-13-11-22(12-14-26)15-18-36-16-4-1-5-17-36;/h2-3,6-14,19,21,29H,1,4-5,15-18,20H2,(H,33,34,35);1H/t29-;/m0./s1
InChIKeyIRKVWJKXGRTEDJ-JMAPEOGHSA-N
MW575.98 g/mol
LogP7.79
Rot. Bonds6

About (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

(6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 67426790) has the molecular formula C31H32BrClN4 and a molecular weight of 575.98 g/mol. Its IUPAC name is (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound Name(6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
PubChem CID67426790
Molecular FormulaC31H32BrClN4
Molecular Weight575.98 g/mol
Exact Mass574.15
IUPAC Name(6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESBrc1cccc([C@@H]2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)c1.Cl
InChIInChI=1S/C31H31BrN4.ClH/c32-25-8-6-7-23(19-25)29-20-24-21-33-31(35-30(24)28-10-3-2-9-27(28)29)34-26-13-11-22(12-14-26)15-18-36-16-4-1-5-17-36;/h2-3,6-14,19,21,29H,1,4-5,15-18,20H2,(H,33,34,35);1H/t29-;/m0./s1
InChIKeyIRKVWJKXGRTEDJ-JMAPEOGHSA-N
XLogP7.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The IUPAC name of (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 67426790) is (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The canonical SMILES for (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is Brc1cccc([C@@H]2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)c1.Cl.
What is the InChIKey of (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The InChIKey is IRKVWJKXGRTEDJ-JMAPEOGHSA-N. The full InChI is InChI=1S/C31H31BrN4.ClH/c32-25-8-6-7-23(19-25)29-20-24-21-33-31(35-30(24)28-10-3-2-9-27(28)29)34-26-13-11-22(12-14-26)15-18-36-16-4-1-5-17-36;/h2-3,6-14,19,21,29H,1,4-5,15-18,20H2,(H,33,34,35);1H/t29-;/m0./s1.
What are the key properties of (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
(6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 575.98 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 67426790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).