2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H30N4O3 — CID 136795624

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCC(c3nc4c(c(=O)[nH]3)CCN(C)C4)CC2)cc1OC
InChIInChI=1S/C22H30N4O3/c1-25-9-8-17-18(14-25)23-21(24-22(17)27)16-6-10-26(11-7-16)13-15-4-5-19(28-2)20(12-15)29-3/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,23,24,27)
InChIKeyVQDICSFQGSHRSG-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.15
Rot. Bonds5

About 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136795624) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136795624
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCC(c3nc4c(c(=O)[nH]3)CCN(C)C4)CC2)cc1OC
InChIInChI=1S/C22H30N4O3/c1-25-9-8-17-18(14-25)23-21(24-22(17)27)16-6-10-26(11-7-16)13-15-4-5-19(28-2)20(12-15)29-3/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,23,24,27)
InChIKeyVQDICSFQGSHRSG-UHFFFAOYSA-N
XLogP2.15
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865634
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
2-cyclopropyl-7-[(3,4-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864976
7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796930
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-cyclopropyl-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864397
2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863817
7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816160
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
2-cyclohexyl-6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918340

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136795624) is 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCC(c3nc4c(c(=O)[nH]3)CCN(C)C4)CC2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VQDICSFQGSHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25-9-8-17-18(14-25)23-21(24-22(17)27)16-6-10-26(11-7-16)13-15-4-5-19(28-2)20(12-15)29-3/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,23,24,27).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136795624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).