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

C28H32N4O3 — CID 93001997

IUPAC(2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCc2nc(N3CCCC3)nc(Oc3ccccc3OC)c2C1)c1ccccc1
InChIInChI=1S/C28H32N4O3/c1-3-21(20-11-5-4-6-12-20)27(33)32-18-15-23-22(19-32)26(30-28(29-23)31-16-9-10-17-31)35-25-14-8-7-13-24(25)34-2/h4-8,11-14,21H,3,9-10,15-19H2,1-2H3/t21-/m1/s1
InChIKeyNLICJXCDPBPEME-OAQYLSRUSA-N
MW472.59 g/mol
LogP4.96
Rot. Bonds7

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

(2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 93001997) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID93001997
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name(2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCc2nc(N3CCCC3)nc(Oc3ccccc3OC)c2C1)c1ccccc1
InChIInChI=1S/C28H32N4O3/c1-3-21(20-11-5-4-6-12-20)27(33)32-18-15-23-22(19-32)26(30-28(29-23)31-16-9-10-17-31)35-25-14-8-7-13-24(25)34-2/h4-8,11-14,21H,3,9-10,15-19H2,1-2H3/t21-/m1/s1
InChIKeyNLICJXCDPBPEME-OAQYLSRUSA-N
XLogP4.96
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 46073918
(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001990
1-[4-(4-fluoro-3-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 42871304
(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001972
1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 46072617
1-[4-(2-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 42871146
benzyl 4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050275
4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46073062
(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073649
1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073635
(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073623

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 93001997) is (2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCc2nc(N3CCCC3)nc(Oc3ccccc3OC)c2C1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is NLICJXCDPBPEME-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-21(20-11-5-4-6-12-20)27(33)32-18-15-23-22(19-32)26(30-28(29-23)31-16-9-10-17-31)35-25-14-8-7-13-24(25)34-2/h4-8,11-14,21H,3,9-10,15-19H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
(2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 472.59 g/mol, XLogP of 4.96, 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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93001997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).