benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C29H35N5O2 — CID 46050608

IUPACbenzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC1CCN(c2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)OCc2ccccc2)CC3)CC1
InChIInChI=1S/C29H35N5O2/c1-22-13-16-33(17-14-22)27-25-20-34(29(35)36-21-24-11-7-4-8-12-24)18-15-26(25)30-28(31-27)32(2)19-23-9-5-3-6-10-23/h3-12,22H,13-21H2,1-2H3
InChIKeyAYPBGLRYXKEWRZ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.04
Rot. Bonds6

About benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 46050608) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID46050608
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Namebenzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC1CCN(c2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)OCc2ccccc2)CC3)CC1
InChIInChI=1S/C29H35N5O2/c1-22-13-16-33(17-14-22)27-25-20-34(29(35)36-21-24-11-7-4-8-12-24)18-15-26(25)30-28(31-27)32(2)19-23-9-5-3-6-10-23/h3-12,22H,13-21H2,1-2H3
InChIKeyAYPBGLRYXKEWRZ-UHFFFAOYSA-N
XLogP5.04
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 46050608) is benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC1CCN(c2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)OCc2ccccc2)CC3)CC1.
What is the InChIKey of benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is AYPBGLRYXKEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-22-13-16-33(17-14-22)27-25-20-34(29(35)36-21-24-11-7-4-8-12-24)18-15-26(25)30-28(31-27)32(2)19-23-9-5-3-6-10-23/h3-12,22H,13-21H2,1-2H3.
What are the key properties of benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46050608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).