3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

C29H35N5O3 — CID 139370388

IUPAC3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESCC1(C)CN(C(=O)N2CCNC[C@H]2c2ccccc2)CC[C@@]1(O)Cn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C29H35N5O3/c1-28(2)19-32(27(36)34-16-14-30-18-25(34)23-11-7-4-8-12-23)15-13-29(28,37)20-33-21-31-24(17-26(33)35)22-9-5-3-6-10-22/h3-12,17,21,25,30,37H,13-16,18-20H2,1-2H3/t25-,29+/m0/s1
InChIKeyZGPAXQIKZCDMCI-ABYGYWHVSA-N
MW501.63 g/mol
LogP3.14
Rot. Bonds4

About 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139370388) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139370388
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESCC1(C)CN(C(=O)N2CCNC[C@H]2c2ccccc2)CC[C@@]1(O)Cn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C29H35N5O3/c1-28(2)19-32(27(36)34-16-14-30-18-25(34)23-11-7-4-8-12-23)15-13-29(28,37)20-33-21-31-24(17-26(33)35)22-9-5-3-6-10-22/h3-12,17,21,25,30,37H,13-16,18-20H2,1-2H3/t25-,29+/m0/s1
InChIKeyZGPAXQIKZCDMCI-ABYGYWHVSA-N
XLogP3.14
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (CID 139370388) is 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is CC1(C)CN(C(=O)N2CCNC[C@H]2c2ccccc2)CC[C@@]1(O)Cn1cnc(-c2ccccc2)cc1=O.
What is the InChIKey of 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is ZGPAXQIKZCDMCI-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-28(2)19-32(27(36)34-16-14-30-18-25(34)23-11-7-4-8-12-23)15-13-29(28,37)20-33-21-31-24(17-26(33)35)22-9-5-3-6-10-22/h3-12,17,21,25,30,37H,13-16,18-20H2,1-2H3/t25-,29+/m0/s1.
What are the key properties of 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 501.63 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-hydroxy-3,3-dimethyl-1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139370388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).