benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate

C63H65Cl2F3N10O11S — CID 159213709

IUPACbenzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(N2CCc3c(nc(Cl)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.COCOc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.O=C(OCc1ccccc1)N1CCN(c2nc(Cl)nc3c2CCNC3)CC1
InChIInChI=1S/C31H32ClN5O4.C19H22ClN5O2.C13H11F3O5S/c1-39-21-41-24-17-23-9-5-6-10-25(23)28(18-24)37-12-11-26-27(19-37)33-30(32)34-29(26)35-13-15-36(16-14-35)31(38)40-20-22-7-3-2-4-8-22;20-18-22-16-12-21-7-6-15(16)17(23-18)24-8-10-25(11-9-24)19(26)27-13-14-4-2-1-3-5-14;1-19-8-20-10-6-9-4-2-3-5-11(9)12(7-10)21-22(17,18)13(14,15)16/h2-10,17-18H,11-16,19-21H2,1H3;1-5,21H,6-13H2;2-7H,8H2,1H3
InChIKeyKQUUYGQTEADOEB-UHFFFAOYSA-N
MW1298.24 g/mol
LogP10.57
Rot. Bonds15

About benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate

benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 159213709) has the molecular formula C63H65Cl2F3N10O11S and a molecular weight of 1298.24 g/mol. Its IUPAC name is benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID159213709
Molecular FormulaC63H65Cl2F3N10O11S
Molecular Weight1298.24 g/mol
Exact Mass1296.39
IUPAC Namebenzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(N2CCc3c(nc(Cl)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.COCOc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.O=C(OCc1ccccc1)N1CCN(c2nc(Cl)nc3c2CCNC3)CC1
InChIInChI=1S/C31H32ClN5O4.C19H22ClN5O2.C13H11F3O5S/c1-39-21-41-24-17-23-9-5-6-10-25(23)28(18-24)37-12-11-26-27(19-37)33-30(32)34-29(26)35-13-15-36(16-14-35)31(38)40-20-22-7-3-2-4-8-22;20-18-22-16-12-21-7-6-15(16)17(23-18)24-8-10-25(11-9-24)19(26)27-13-14-4-2-1-3-5-14;1-19-8-20-10-6-9-4-2-3-5-11(9)12(7-10)21-22(17,18)13(14,15)16/h2-10,17-18H,11-16,19-21H2,1H3;1-5,21H,6-13H2;2-7H,8H2,1H3
InChIKeyKQUUYGQTEADOEB-UHFFFAOYSA-N
XLogP10.57
TPSA212.68 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.24
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 159213709) is benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate is COCOc1cc(N2CCc3c(nc(Cl)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.COCOc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.O=C(OCc1ccccc1)N1CCN(c2nc(Cl)nc3c2CCNC3)CC1.
What is the InChIKey of benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is KQUUYGQTEADOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O4.C19H22ClN5O2.C13H11F3O5S/c1-39-21-41-24-17-23-9-5-6-10-25(23)28(18-24)37-12-11-26-27(19-37)33-30(32)34-29(26)35-13-15-36(16-14-35)31(38)40-20-22-7-3-2-4-8-22;20-18-22-16-12-21-7-6-15(16)17(23-18)24-8-10-25(11-9-24)19(26)27-13-14-4-2-1-3-5-14;1-19-8-20-10-6-9-4-2-3-5-11(9)12(7-10)21-22(17,18)13(14,15)16/h2-10,17-18H,11-16,19-21H2,1H3;1-5,21H,6-13H2;2-7H,8H2,1H3.
What are the key properties of benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 1298.24 g/mol, XLogP of 10.57, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-chloro-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159213709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).