4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

C23H27ClN4O2 — CID 87293769

IUPAC4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C1NC2(CCN(C(=O)c3cccnc3Cl)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H27ClN4O2/c1-16(2)19-22(30)28(15-17-7-4-3-5-8-17)23(26-19)10-13-27(14-11-23)21(29)18-9-6-12-25-20(18)24/h3-9,12,16,19,26H,10-11,13-15H2,1-2H3
InChIKeyOJFIFYYNGXSYLW-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.32
Rot. Bonds4

About 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 87293769) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID87293769
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C1NC2(CCN(C(=O)c3cccnc3Cl)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H27ClN4O2/c1-16(2)19-22(30)28(15-17-7-4-3-5-8-17)23(26-19)10-13-27(14-11-23)21(29)18-9-6-12-25-20(18)24/h3-9,12,16,19,26H,10-11,13-15H2,1-2H3
InChIKeyOJFIFYYNGXSYLW-UHFFFAOYSA-N
XLogP3.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (CID 87293769) is 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)C1NC2(CCN(C(=O)c3cccnc3Cl)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is OJFIFYYNGXSYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-16(2)19-22(30)28(15-17-7-4-3-5-8-17)23(26-19)10-13-27(14-11-23)21(29)18-9-6-12-25-20(18)24/h3-9,12,16,19,26H,10-11,13-15H2,1-2H3.
What are the key properties of 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 426.95 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 87293769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).