6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one

C33H40N6O4 — CID 134451400

IUPAC6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C33H40N6O4/c1-24(26-8-4-3-5-9-26)19-28(40)38-13-11-33(42,12-14-38)22-39-23-34-29-30(32(39)41)35-36(2)31(29)27-10-6-7-25(20-27)21-37-15-17-43-18-16-37/h3-10,20,23-24,42H,11-19,21-22H2,1-2H3/t24-/m1/s1
InChIKeyOADPKEBCNTYBHU-XMMPIXPASA-N
MW584.72 g/mol
LogP3.18
Rot. Bonds8

About 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one

6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451400) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451400
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C33H40N6O4/c1-24(26-8-4-3-5-9-26)19-28(40)38-13-11-33(42,12-14-38)22-39-23-34-29-30(32(39)41)35-36(2)31(29)27-10-6-7-25(20-27)21-37-15-17-43-18-16-37/h3-10,20,23-24,42H,11-19,21-22H2,1-2H3/t24-/m1/s1
InChIKeyOADPKEBCNTYBHU-XMMPIXPASA-N
XLogP3.18
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one (CID 134451400) is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is OADPKEBCNTYBHU-XMMPIXPASA-N. The full InChI is InChI=1S/C33H40N6O4/c1-24(26-8-4-3-5-9-26)19-28(40)38-13-11-33(42,12-14-38)22-39-23-34-29-30(32(39)41)35-36(2)31(29)27-10-6-7-25(20-27)21-37-15-17-43-18-16-37/h3-10,20,23-24,42H,11-19,21-22H2,1-2H3/t24-/m1/s1.
What are the key properties of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 584.72 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).