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

C28H31ClN4O2 — CID 59489707

IUPACtert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)33-14-12-19(13-15-33)31-26-30-17-18-16-23(21-9-6-7-11-24(21)29)20-8-4-5-10-22(20)25(18)32-26/h4-11,17,19,23H,12-16H2,1-3H3,(H,30,31,32)
InChIKeyVSDYIYFIAXHOIO-UHFFFAOYSA-N
MW491.04 g/mol
LogP6.30
Rot. Bonds3

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

tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 59489707) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
PubChem CID59489707
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Nametert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)33-14-12-19(13-15-33)31-26-30-17-18-16-23(21-9-6-7-11-24(21)29)20-8-4-5-10-22(20)25(18)32-26/h4-11,17,19,23H,12-16H2,1-3H3,(H,30,31,32)
InChIKeyVSDYIYFIAXHOIO-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

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
CID 56676142
tert-butyl (3S,4S)-4-(2-amino-6-chloroquinazolin-7-yl)-3-fluoropiperidine-1-carboxylate
CID 156297188
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325033
tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58325262
tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
CID 58423690
N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
CID 59489601
N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide
CID 59489768
1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
CID 59489801
Tert-butyl 4-(4-(6-(2-(trifluoromethyl)phenyl)-5,6-dihydrobenzo[h]quinazolin-2-ylamino)phenethyl)piperazine-1-carboxylate
CID 59489847
6-(2-fluorophenyl)-N-(1-propylpiperidin-4-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490126
6-(4-fluorophenyl)-N-(1-propylpiperidin-4-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490241
ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-7-yl]carbamate
CID 59706632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate (CID 59489707) is tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2Cl)C3)CC1.
What is the InChIKey of tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is VSDYIYFIAXHOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-28(2,3)35-27(34)33-14-12-19(13-15-33)31-26-30-17-18-16-23(21-9-6-7-11-24(21)29)20-8-4-5-10-22(20)25(18)32-26/h4-11,17,19,23H,12-16H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2-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-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59489707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).