8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C23H24ClN5O — CID 77050682

IUPAC8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIInChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChIKeyLBFYQISQYCGDDW-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.91
Rot. Bonds3

About 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 77050682) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID77050682
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIInChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChIKeyLBFYQISQYCGDDW-UHFFFAOYSA-N
XLogP3.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 77050682) is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.
What is the InChIKey of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is LBFYQISQYCGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30).
What are the key properties of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 421.93 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 77050682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).