[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid

C24H24Cl2N4O2 — CID 118339670

IUPAC[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C24H24Cl2N4O2/c1-29(2)10-5-11-30(24(31)32)23-27-14-16-12-19(15-8-9-20(25)21(26)13-15)17-6-3-4-7-18(17)22(16)28-23/h3-4,6-9,13-14,19H,5,10-12H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyWPCHMOFFQZNUOO-IBGZPJMESA-N
MW471.39 g/mol
LogP5.57
Rot. Bonds6

About [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid

[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid (PubChem CID 118339670) has the molecular formula C24H24Cl2N4O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid.

Molecular Properties

Compound Name[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid
PubChem CID118339670
Molecular FormulaC24H24Cl2N4O2
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC Name[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C24H24Cl2N4O2/c1-29(2)10-5-11-30(24(31)32)23-27-14-16-12-19(15-8-9-20(25)21(26)13-15)17-6-3-4-7-18(17)22(16)28-23/h3-4,6-9,13-14,19H,5,10-12H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyWPCHMOFFQZNUOO-IBGZPJMESA-N
XLogP5.57
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid?
The IUPAC name of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid (CID 118339670) is [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid.
What is the SMILES notation for [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid?
The canonical SMILES for [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid is CN(C)CCCN(C(=O)O)c1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid?
The InChIKey is WPCHMOFFQZNUOO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24Cl2N4O2/c1-29(2)10-5-11-30(24(31)32)23-27-14-16-12-19(15-8-9-20(25)21(26)13-15)17-6-3-4-7-18(17)22(16)28-23/h3-4,6-9,13-14,19H,5,10-12H2,1-2H3,(H,31,32)/t19-/m0/s1.
What are the key properties of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid?
[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid has a molecular weight of 471.39 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid is sourced from PubChem (CID 118339670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).