3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one

C29H36N6O4 — CID 153332368

IUPAC3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
SMILESCn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCOC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1
InChIInChI=1S/C29H36N6O4/c1-32-17-23(16-31-32)24-15-26(36)34(21-30-24)20-29(38)11-12-33(19-28(29)9-5-6-10-28)27(37)35-13-14-39-18-25(35)22-7-3-2-4-8-22/h2-4,7-8,15-17,21,25,38H,5-6,9-14,18-20H2,1H3/t25-,29+/m0/s1
InChIKeyMDYPFRDTIOZXDS-ABYGYWHVSA-N
MW532.65 g/mol
LogP2.83
Rot. Bonds4

About 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one

3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one (PubChem CID 153332368) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
PubChem CID153332368
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
SMILESCn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCOC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1
InChIInChI=1S/C29H36N6O4/c1-32-17-23(16-31-32)24-15-26(36)34(21-30-24)20-29(38)11-12-33(19-28(29)9-5-6-10-28)27(37)35-13-14-39-18-25(35)22-7-3-2-4-8-22/h2-4,7-8,15-17,21,25,38H,5-6,9-14,18-20H2,1H3/t25-,29+/m0/s1
InChIKeyMDYPFRDTIOZXDS-ABYGYWHVSA-N
XLogP2.83
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one (CID 153332368) is 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one is Cn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCOC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one?
The InChIKey is MDYPFRDTIOZXDS-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-32-17-23(16-31-32)24-15-26(36)34(21-30-24)20-29(38)11-12-33(19-28(29)9-5-6-10-28)27(37)35-13-14-39-18-25(35)22-7-3-2-4-8-22/h2-4,7-8,15-17,21,25,38H,5-6,9-14,18-20H2,1H3/t25-,29+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one has a molecular weight of 532.65 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 153332368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).