1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone

C27H33N5O3 — CID 22511718

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C27H33N5O3/c33-26(31-16-10-27(11-17-31)34-18-19-35-27)22-8-14-29(15-9-22)21-23-20-28-32(24-6-2-1-3-7-24)25(23)30-12-4-5-13-30/h1-7,12-13,20,22H,8-11,14-19,21H2
InChIKeyNKBUYLFCTGVVKN-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.24
Rot. Bonds5

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone (PubChem CID 22511718) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone
PubChem CID22511718
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C27H33N5O3/c33-26(31-16-10-27(11-17-31)34-18-19-35-27)22-8-14-29(15-9-22)21-23-20-28-32(24-6-2-1-3-7-24)25(23)30-12-4-5-13-30/h1-7,12-13,20,22H,8-11,14-19,21H2
InChIKeyNKBUYLFCTGVVKN-UHFFFAOYSA-N
XLogP3.24
TPSA64.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.24
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-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone (CID 22511718) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is NKBUYLFCTGVVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c33-26(31-16-10-27(11-17-31)34-18-19-35-27)22-8-14-29(15-9-22)21-23-20-28-32(24-6-2-1-3-7-24)25(23)30-12-4-5-13-30/h1-7,12-13,20,22H,8-11,14-19,21H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 3.24, 5 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-[1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 22511718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).