benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C48H61Cl3N10O8 — CID 158133185

IUPACbenzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCN(C(=O)OCc3ccccc3)CC2)C1.O=C(OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C24H30ClN5O4.C12H15Cl2N3O2.C12H16N2O2/c1-24(2,3)34-23(32)30-10-9-18-19(15-30)26-21(25)27-20(18)28-11-13-29(14-12-28)22(31)33-16-17-7-5-4-6-8-17;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h4-8H,9-16H2,1-3H3;4-6H2,1-3H3;1-5,13H,6-10H2
InChIKeyFTALASPGVQMXEZ-UHFFFAOYSA-N
MW1012.44 g/mol
LogP8.19
Rot. Bonds5

About benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 158133185) has the molecular formula C48H61Cl3N10O8 and a molecular weight of 1012.44 g/mol. Its IUPAC name is benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebenzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID158133185
Molecular FormulaC48H61Cl3N10O8
Molecular Weight1012.44 g/mol
Exact Mass1010.37
IUPAC Namebenzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCN(C(=O)OCc3ccccc3)CC2)C1.O=C(OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C24H30ClN5O4.C12H15Cl2N3O2.C12H16N2O2/c1-24(2,3)34-23(32)30-10-9-18-19(15-30)26-21(25)27-20(18)28-11-13-29(14-12-28)22(31)33-16-17-7-5-4-6-8-17;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h4-8H,9-16H2,1-3H3;4-6H2,1-3H3;1-5,13H,6-10H2
InChIKeyFTALASPGVQMXEZ-UHFFFAOYSA-N
XLogP8.19
TPSA184.99 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.44
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

Benzyl 4-{2,6-bis[bis(2-hydroxyethyl)amino]-8-(piperazin-1-yl)pyrimido[5,4-d][1,3]diazin-4-yl}piperazine-1-carboxylate
CID 16757073
benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050608
Benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 142165459
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 157088174
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-ethylcarbamate;benzyl N-ethyl-N-piperidin-4-ylcarbamate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-[ethyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(2,6-dimethylpyrimidin-4-yl)-N-ethylpiperidin-4-amine;2,2,2-trifluoroacetaldehyde
CID 159669674
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 161771488
tert-butyl (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
CID 59593237
Benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624142
tert-Butyl 4-(4-((benzyloxy)carbonyl)piperazin-1-yl)-2-chloro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 132144913
benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 132144914
benzyl 2-chloro-4-[(3S)-3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 132145005
4-[5,6,7,8-Tetrahydro-2-[3-(4-morpholinyl)propoxy]pyrido[3,4-d]pyrimidin-4-yl]-1-piperazinecarboxylic acid phenylmethyl ester
CID 132145100

Frequently Asked Questions

What is the IUPAC name of benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 158133185) is benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCN(C(=O)OCc3ccccc3)CC2)C1.O=C(OCc1ccccc1)N1CCNCC1.
What is the InChIKey of benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is FTALASPGVQMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4.C12H15Cl2N3O2.C12H16N2O2/c1-24(2,3)34-23(32)30-10-9-18-19(15-30)26-21(25)27-20(18)28-11-13-29(14-12-28)22(31)33-16-17-7-5-4-6-8-17;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h4-8H,9-16H2,1-3H3;4-6H2,1-3H3;1-5,13H,6-10H2.
What are the key properties of benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 1012.44 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl piperazine-1-carboxylate;tert-butyl 2-chloro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158133185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).