7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H35N5O — CID 136888396

IUPAC7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCN(CC)c1ccc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)C2)cc1
InChIInChI=1S/C24H35N5O/c1-4-28(5-2)20-11-9-19(10-12-20)16-27-15-13-21-22(17-27)25-24(26-23(21)30)29-14-7-6-8-18(29)3/h9-12,18H,4-8,13-17H2,1-3H3,(H,25,26,30)/t18-/m0/s1
InChIKeySUXGPRCLSAIDJA-SFHVURJKSA-N
MW409.58 g/mol
LogP3.55
Rot. Bonds6

About 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136888396) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136888396
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCN(CC)c1ccc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)C2)cc1
InChIInChI=1S/C24H35N5O/c1-4-28(5-2)20-11-9-19(10-12-20)16-27-15-13-21-22(17-27)25-24(26-23(21)30)29-14-7-6-8-18(29)3/h9-12,18H,4-8,13-17H2,1-3H3,(H,25,26,30)/t18-/m0/s1
InChIKeySUXGPRCLSAIDJA-SFHVURJKSA-N
XLogP3.55
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136888396) is 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCN(CC)c1ccc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)C2)cc1.
What is the InChIKey of 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SUXGPRCLSAIDJA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N5O/c1-4-28(5-2)20-11-9-19(10-12-20)16-27-15-13-21-22(17-27)25-24(26-23(21)30)29-14-7-6-8-18(29)3/h9-12,18H,4-8,13-17H2,1-3H3,(H,25,26,30)/t18-/m0/s1.
What are the key properties of 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 409.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136888396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).