3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C30H35N5O3 — CID 139369776

IUPAC3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCN1c1ccccc1
InChIInChI=1S/C30H35N5O3/c36-27-20-26(24-10-3-1-4-11-24)31-23-33(27)22-30(38)16-19-32(21-29(30)14-7-8-15-29)28(37)35-18-9-17-34(35)25-12-5-2-6-13-25/h1-6,10-13,20,23,38H,7-9,14-19,21-22H2/t30-/m1/s1
InChIKeySAXURKYCZMBYJL-SSEXGKCCSA-N
MW513.64 g/mol
LogP4.15
Rot. Bonds4

About 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139369776) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139369776
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCN1c1ccccc1
InChIInChI=1S/C30H35N5O3/c36-27-20-26(24-10-3-1-4-11-24)31-23-33(27)22-30(38)16-19-32(21-29(30)14-7-8-15-29)28(37)35-18-9-17-34(35)25-12-5-2-6-13-25/h1-6,10-13,20,23,38H,7-9,14-19,21-22H2/t30-/m1/s1
InChIKeySAXURKYCZMBYJL-SSEXGKCCSA-N
XLogP4.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139369776) is 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCN1c1ccccc1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is SAXURKYCZMBYJL-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H35N5O3/c36-27-20-26(24-10-3-1-4-11-24)31-23-33(27)22-30(38)16-19-32(21-29(30)14-7-8-15-29)28(37)35-18-9-17-34(35)25-12-5-2-6-13-25/h1-6,10-13,20,23,38H,7-9,14-19,21-22H2/t30-/m1/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 513.64 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-(2-phenylpyrazolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139369776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).