2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate

C26H26Cl2N4O2 — CID 59489933

IUPAC2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCCN1CCCCC1
InChIInChI=1S/C26H26Cl2N4O2/c27-22-9-8-17(15-23(22)28)21-14-18-16-29-25(30-24(18)20-7-3-2-6-19(20)21)31-26(33)34-13-12-32-10-4-1-5-11-32/h2-3,6-9,15-16,21H,1,4-5,10-14H2,(H,29,30,31,33)
InChIKeyHYRNTGBZOQZIAR-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.17
Rot. Bonds5

About 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate

2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate (PubChem CID 59489933) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
PubChem CID59489933
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCCN1CCCCC1
InChIInChI=1S/C26H26Cl2N4O2/c27-22-9-8-17(15-23(22)28)21-14-18-16-29-25(30-24(18)20-7-3-2-6-19(20)21)31-26(33)34-13-12-32-10-4-1-5-11-32/h2-3,6-9,15-16,21H,1,4-5,10-14H2,(H,29,30,31,33)
InChIKeyHYRNTGBZOQZIAR-UHFFFAOYSA-N
XLogP6.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The IUPAC name of 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate (CID 59489933) is 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate.
What is the SMILES notation for 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The canonical SMILES for 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate is O=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The InChIKey is HYRNTGBZOQZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c27-22-9-8-17(15-23(22)28)21-14-18-16-29-25(30-24(18)20-7-3-2-6-19(20)21)31-26(33)34-13-12-32-10-4-1-5-11-32/h2-3,6-9,15-16,21H,1,4-5,10-14H2,(H,29,30,31,33).
What are the key properties of 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate has a molecular weight of 497.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate is sourced from PubChem (CID 59489933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).