(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

C30H36N4O3 — CID 93002005

IUPAC(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3OC)c2C1)c1ccccc1
InChIInChI=1S/C30H36N4O3/c1-4-23(22-10-6-5-7-11-22)29(35)34-19-16-25-24(20-34)28(37-27-13-9-8-12-26(27)36-3)32-30(31-25)33-17-14-21(2)15-18-33/h5-13,21,23H,4,14-20H2,1-3H3/t23-/m1/s1
InChIKeyOOCFKYYKVGOZDU-HSZRJFAPSA-N
MW500.64 g/mol
LogP5.59
Rot. Bonds7

About (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 93002005) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID93002005
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3OC)c2C1)c1ccccc1
InChIInChI=1S/C30H36N4O3/c1-4-23(22-10-6-5-7-11-22)29(35)34-19-16-25-24(20-34)28(37-27-13-9-8-12-26(27)36-3)32-30(31-25)33-17-14-21(2)15-18-33/h5-13,21,23H,4,14-20H2,1-3H3/t23-/m1/s1
InChIKeyOOCFKYYKVGOZDU-HSZRJFAPSA-N
XLogP5.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 93002005) is (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3OC)c2C1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is OOCFKYYKVGOZDU-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-4-23(22-10-6-5-7-11-22)29(35)34-19-16-25-24(20-34)28(37-27-13-9-8-12-26(27)36-3)32-30(31-25)33-17-14-21(2)15-18-33/h5-13,21,23H,4,14-20H2,1-3H3/t23-/m1/s1.
What are the key properties of (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 500.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93002005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).