2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H32N4O2 — CID 136798337

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(CC[C@@H](C)c2ccccc2)C3)C[C@H](C)O1
InChIInChI=1S/C23H32N4O2/c1-16(19-7-5-4-6-8-19)9-11-26-12-10-20-21(15-26)24-23(25-22(20)28)27-13-17(2)29-18(3)14-27/h4-8,16-18H,9-15H2,1-3H3,(H,24,25,28)/t16-,17-,18+/m1/s1
InChIKeyOFDBNDGNKASTIQ-KURKYZTESA-N
MW396.54 g/mol
LogP2.94
Rot. Bonds5

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136798337) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136798337
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(CC[C@@H](C)c2ccccc2)C3)C[C@H](C)O1
InChIInChI=1S/C23H32N4O2/c1-16(19-7-5-4-6-8-19)9-11-26-12-10-20-21(15-26)24-23(25-22(20)28)27-13-17(2)29-18(3)14-27/h4-8,16-18H,9-15H2,1-3H3,(H,24,25,28)/t16-,17-,18+/m1/s1
InChIKeyOFDBNDGNKASTIQ-KURKYZTESA-N
XLogP2.94
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-7-[(2-hydroxynaphthalen-1-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719623
2-(2,6-dimethylmorpholin-4-yl)-7-(quinolin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719738
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-(quinolin-8-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888293
7-[(3-chlorophenyl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888329
7-[(5-bromothiophen-2-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798287
7-[(2,5-difluorophenyl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888369
2-(2,6-dimethylmorpholin-4-yl)-7-pyrimidin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680753
N-[4-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]phenyl]acetamide
CID 136888342
7-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-2-(2,6-dimethylmorpholin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719627
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888273
7-cyclohexyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798385
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137061499

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136798337) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(CC[C@@H](C)c2ccccc2)C3)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OFDBNDGNKASTIQ-KURKYZTESA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(19-7-5-4-6-8-19)9-11-26-12-10-20-21(15-26)24-23(25-22(20)28)27-13-17(2)29-18(3)14-27/h4-8,16-18H,9-15H2,1-3H3,(H,24,25,28)/t16-,17-,18+/m1/s1.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136798337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).