8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C36H48N6O2 — CID 135207962

IUPAC8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C1CN(Cc2cccc(-c3cccc(CN4C(=O)CNC45CCN(CC4CC4)CC5)c3)c2)C2(CCN(CC3CC3)CC2)N1
InChIInChI=1S/C36H48N6O2/c43-33-26-41(36(38-33)13-17-40(18-14-36)23-28-9-10-28)24-29-3-1-5-31(19-29)32-6-2-4-30(20-32)25-42-34(44)21-37-35(42)11-15-39(16-12-35)22-27-7-8-27/h1-6,19-20,27-28,37H,7-18,21-26H2,(H,38,43)
InChIKeyIKKYPUQXYPOQPS-UHFFFAOYSA-N
MW596.82 g/mol
LogP3.62
Rot. Bonds9

About 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 135207962) has the molecular formula C36H48N6O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID135207962
Molecular FormulaC36H48N6O2
Molecular Weight596.82 g/mol
Exact Mass596.38
IUPAC Name8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C1CN(Cc2cccc(-c3cccc(CN4C(=O)CNC45CCN(CC4CC4)CC5)c3)c2)C2(CCN(CC3CC3)CC2)N1
InChIInChI=1S/C36H48N6O2/c43-33-26-41(36(38-33)13-17-40(18-14-36)23-28-9-10-28)24-29-3-1-5-31(19-29)32-6-2-4-30(20-32)25-42-34(44)21-37-35(42)11-15-39(16-12-35)22-27-7-8-27/h1-6,19-20,27-28,37H,7-18,21-26H2,(H,38,43)
InChIKeyIKKYPUQXYPOQPS-UHFFFAOYSA-N
XLogP3.62
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.82
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 135207962) is 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is O=C1CN(Cc2cccc(-c3cccc(CN4C(=O)CNC45CCN(CC4CC4)CC5)c3)c2)C2(CCN(CC3CC3)CC2)N1.
What is the InChIKey of 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is IKKYPUQXYPOQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O2/c43-33-26-41(36(38-33)13-17-40(18-14-36)23-28-9-10-28)24-29-3-1-5-31(19-29)32-6-2-4-30(20-32)25-42-34(44)21-37-35(42)11-15-39(16-12-35)22-27-7-8-27/h1-6,19-20,27-28,37H,7-18,21-26H2,(H,38,43).
What are the key properties of 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 596.82 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-4-[[3-[3-[[8-(cyclopropylmethyl)-2-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 135207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).