tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate

C35H36ClN7O5 — CID 157132127

IUPACtert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C(Nc2ncnc3c(C(N)=O)cccc23)C1.COC(=O)c1cccc2c(Cl)ncnc12
InChIInChI=1S/C25H29N5O3.C10H7ClN2O2/c1-25(2,3)33-24(32)30-13-12-17(16-8-5-4-6-9-16)20(14-30)29-23-19-11-7-10-18(22(26)31)21(19)27-15-28-23;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11/h4-11,15,17,20H,12-14H2,1-3H3,(H2,26,31)(H,27,28,29);2-5H,1H3
InChIKeyAJESTXWUVKIVDM-UHFFFAOYSA-N
MW670.17 g/mol
LogP6.00
Rot. Bonds5

About tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate

tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate (PubChem CID 157132127) has the molecular formula C35H36ClN7O5 and a molecular weight of 670.17 g/mol. Its IUPAC name is tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate
PubChem CID157132127
Molecular FormulaC35H36ClN7O5
Molecular Weight670.17 g/mol
Exact Mass669.25
IUPAC Nametert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C(Nc2ncnc3c(C(N)=O)cccc23)C1.COC(=O)c1cccc2c(Cl)ncnc12
InChIInChI=1S/C25H29N5O3.C10H7ClN2O2/c1-25(2,3)33-24(32)30-13-12-17(16-8-5-4-6-9-16)20(14-30)29-23-19-11-7-10-18(22(26)31)21(19)27-15-28-23;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11/h4-11,15,17,20H,12-14H2,1-3H3,(H2,26,31)(H,27,28,29);2-5H,1H3
InChIKeyAJESTXWUVKIVDM-UHFFFAOYSA-N
XLogP6.00
TPSA162.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.17
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoate
CID 118916018
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
Benzyl 3-{[8-(aminocarbonyl)quinazolin-4-yl]amino}-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate
CID 66714921
Methyl 4-((1-(tert-butoxycarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl)amino)quinazoline-8-carboxylate
CID 89755837
Benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235084
Methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235696
Benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 167210912
methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate
CID 169243309
[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate
CID 176667012
Methyl 4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-6-iodoquinazoline-8-carboxylate
CID 177771969
methyl 6-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]quinazoline-8-carboxylate
CID 177771981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate?
The IUPAC name of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate (CID 157132127) is tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccccc2)C(Nc2ncnc3c(C(N)=O)cccc23)C1.COC(=O)c1cccc2c(Cl)ncnc12.
What is the InChIKey of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate?
The InChIKey is AJESTXWUVKIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.C10H7ClN2O2/c1-25(2,3)33-24(32)30-13-12-17(16-8-5-4-6-9-16)20(14-30)29-23-19-11-7-10-18(22(26)31)21(19)27-15-28-23;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11/h4-11,15,17,20H,12-14H2,1-3H3,(H2,26,31)(H,27,28,29);2-5H,1H3.
What are the key properties of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate?
tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate has a molecular weight of 670.17 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate is sourced from PubChem (CID 157132127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).