tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate

C28H31ClN4O2 — CID 59489800

IUPACtert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)33-14-12-21(13-15-33)31-26-30-17-19-16-24(18-8-10-20(29)11-9-18)22-6-4-5-7-23(22)25(19)32-26/h4-11,17,21,24H,12-16H2,1-3H3,(H,30,31,32)
InChIKeyRGNHKHSJTDIMPN-UHFFFAOYSA-N
MW491.04 g/mol
LogP6.30
Rot. Bonds3

About tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 59489800) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
PubChem CID59489800
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Nametert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)33-14-12-21(13-15-33)31-26-30-17-19-16-24(18-8-10-20(29)11-9-18)22-6-4-5-7-23(22)25(19)32-26/h4-11,17,21,24H,12-16H2,1-3H3,(H,30,31,32)
InChIKeyRGNHKHSJTDIMPN-UHFFFAOYSA-N
XLogP6.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate (CID 59489800) is tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is RGNHKHSJTDIMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)33-14-12-21(13-15-33)31-26-30-17-19-16-24(18-8-10-20(29)11-9-18)22-6-4-5-7-23(22)25(19)32-26/h4-11,17,21,24H,12-16H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 491.04 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59489800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).