3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H27N5O3 — CID 134810770

IUPAC3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCn1nccc1C(=O)N1CCC2(CC1)OC(=O)N(Cc1ccccc1)C2(C)c1cccnc1
InChIInChI=1S/C25H27N5O3/c1-24(20-9-6-13-26-17-20)25(33-23(32)30(24)18-19-7-4-3-5-8-19)11-15-29(16-12-25)22(31)21-10-14-27-28(21)2/h3-10,13-14,17H,11-12,15-16,18H2,1-2H3
InChIKeyQHTAUNXUJXJHPJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.36
Rot. Bonds4

About 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134810770) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134810770
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCn1nccc1C(=O)N1CCC2(CC1)OC(=O)N(Cc1ccccc1)C2(C)c1cccnc1
InChIInChI=1S/C25H27N5O3/c1-24(20-9-6-13-26-17-20)25(33-23(32)30(24)18-19-7-4-3-5-8-19)11-15-29(16-12-25)22(31)21-10-14-27-28(21)2/h3-10,13-14,17H,11-12,15-16,18H2,1-2H3
InChIKeyQHTAUNXUJXJHPJ-UHFFFAOYSA-N
XLogP3.36
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134810770) is 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cn1nccc1C(=O)N1CCC2(CC1)OC(=O)N(Cc1ccccc1)C2(C)c1cccnc1.
What is the InChIKey of 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is QHTAUNXUJXJHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-24(20-9-6-13-26-17-20)25(33-23(32)30(24)18-19-7-4-3-5-8-19)11-15-29(16-12-25)22(31)21-10-14-27-28(21)2/h3-10,13-14,17H,11-12,15-16,18H2,1-2H3.
What are the key properties of 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 445.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-8-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134810770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).