1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone

C27H31N5O4 — CID 92668617

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCC[C@@H](C(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C27H31N5O4/c33-25(30-15-10-27(11-16-30)35-17-18-36-27)21-7-6-14-31(20-21)26(34)23-19-28-32(22-8-2-1-3-9-22)24(23)29-12-4-5-13-29/h1-5,8-9,12-13,19,21H,6-7,10-11,14-18,20H2/t21-/m1/s1
InChIKeyVRWUZBRHLCIZSV-OAQYLSRUSA-N
MW489.58 g/mol
LogP2.88
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 92668617) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
PubChem CID92668617
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCC[C@@H](C(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C27H31N5O4/c33-25(30-15-10-27(11-16-30)35-17-18-36-27)21-7-6-14-31(20-21)26(34)23-19-28-32(22-8-2-1-3-9-22)24(23)29-12-4-5-13-29/h1-5,8-9,12-13,19,21H,6-7,10-11,14-18,20H2/t21-/m1/s1
InChIKeyVRWUZBRHLCIZSV-OAQYLSRUSA-N
XLogP2.88
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone (CID 92668617) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone is O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCC[C@@H](C(=O)N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is VRWUZBRHLCIZSV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N5O4/c33-25(30-15-10-27(11-16-30)35-17-18-36-27)21-7-6-14-31(20-21)26(34)23-19-28-32(22-8-2-1-3-9-22)24(23)29-12-4-5-13-29/h1-5,8-9,12-13,19,21H,6-7,10-11,14-18,20H2/t21-/m1/s1.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 489.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 92668617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).