ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

C30H34N4O3 — CID 53374171

IUPACethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)C(C)(C)C3)CC1
InChIInChI=1S/C30H34N4O3/c1-4-37-29(36)24-14-16-33(17-15-24)27-25-19-34(30(2,3)18-26(25)31-20-32-27)28(35)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,24H,4,14-19H2,1-3H3
InChIKeyGYTFKVZUJXJTAS-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.90
Rot. Bonds5

About ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 53374171) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID53374171
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Nameethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)C(C)(C)C3)CC1
InChIInChI=1S/C30H34N4O3/c1-4-37-29(36)24-14-16-33(17-15-24)27-25-19-34(30(2,3)18-26(25)31-20-32-27)28(35)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,24H,4,14-19H2,1-3H3
InChIKeyGYTFKVZUJXJTAS-UHFFFAOYSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 53374756
[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate
CID 53374555
ethyl 1-(6-quinolin-7-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 53375139
ethyl 1-[6-(6-fluoro-1-benzothiophene-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 53373624
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
ethyl 1-[6-[2-(dimethylamino)-4-hydroxybenzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 53373627
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 42226847
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperidine-4-carboxylate
CID 53012010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 53374171) is ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)C(C)(C)C3)CC1.
What is the InChIKey of ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is GYTFKVZUJXJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-4-37-29(36)24-14-16-33(17-15-24)27-25-19-34(30(2,3)18-26(25)31-20-32-27)28(35)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,24H,4,14-19H2,1-3H3.
What are the key properties of ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7,7-dimethyl-6-(4-phenylbenzoyl)-5,8-dihydropyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 53374171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).