[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate

C30H32N4O3 — CID 53374555

IUPAC[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate
SMILESO=C(OCC1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1)C1CC1
InChIInChI=1S/C30H32N4O3/c35-29(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-17-14-27-26(18-34)28(32-20-31-27)33-15-12-21(13-16-33)19-37-30(36)25-10-11-25/h1-9,20-21,25H,10-19H2
InChIKeyGNZKAWQBYHMSCB-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.51
Rot. Bonds6

About [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate

[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate (PubChem CID 53374555) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate
PubChem CID53374555
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate
SMILESO=C(OCC1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1)C1CC1
InChIInChI=1S/C30H32N4O3/c35-29(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-17-14-27-26(18-34)28(32-20-31-27)33-15-12-21(13-16-33)19-37-30(36)25-10-11-25/h1-9,20-21,25H,10-19H2
InChIKeyGNZKAWQBYHMSCB-UHFFFAOYSA-N
XLogP4.51
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate?
The IUPAC name of [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate (CID 53374555) is [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate?
The canonical SMILES for [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate is O=C(OCC1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1)C1CC1.
What is the InChIKey of [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate?
The InChIKey is GNZKAWQBYHMSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c35-29(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-17-14-27-26(18-34)28(32-20-31-27)33-15-12-21(13-16-33)19-37-30(36)25-10-11-25/h1-9,20-21,25H,10-19H2.
What are the key properties of [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate?
[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 53374555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).