ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate

C30H33N5O4 — CID 3073205

IUPACethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H33N5O4/c1-3-39-29(37)25-21-22(2)31-27-26(25)28(36)35(24-13-8-5-9-14-24)30(38)34(27)16-10-15-32-17-19-33(20-18-32)23-11-6-4-7-12-23/h4-9,11-14,21H,3,10,15-20H2,1-2H3
InChIKeyDMNVXBJVUHTMDJ-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.24
Rot. Bonds8

About ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 3073205) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID3073205
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Nameethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H33N5O4/c1-3-39-29(37)25-21-22(2)31-27-26(25)28(36)35(24-13-8-5-9-14-24)30(38)34(27)16-10-15-32-17-19-33(20-18-32)23-11-6-4-7-12-23/h4-9,11-14,21H,3,10,15-20H2,1-2H3
InChIKeyDMNVXBJVUHTMDJ-UHFFFAOYSA-N
XLogP3.24
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate (CID 3073205) is ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is DMNVXBJVUHTMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-3-39-29(37)25-21-22(2)31-27-26(25)28(36)35(24-13-8-5-9-14-24)30(38)34(27)16-10-15-32-17-19-33(20-18-32)23-11-6-4-7-12-23/h4-9,11-14,21H,3,10,15-20H2,1-2H3.
What are the key properties of ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 3073205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).