2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one

C27H39N5O — CID 139451554

IUPAC2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccccc1)C3=O)CCC2
InChIInChI=1S/C27H39N5O/c1-28-15-18-30(2)20-23-25(24-9-6-16-32(24)29-23)22-10-12-27(13-11-22)14-17-31(26(27)33)19-21-7-4-3-5-8-21/h3-5,7-8,22,28H,6,9-20H2,1-2H3
InChIKeyBDJCGKLCAJPWER-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.56
Rot. Bonds8

About 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one

2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one (PubChem CID 139451554) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one
PubChem CID139451554
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccccc1)C3=O)CCC2
InChIInChI=1S/C27H39N5O/c1-28-15-18-30(2)20-23-25(24-9-6-16-32(24)29-23)22-10-12-27(13-11-22)14-17-31(26(27)33)19-21-7-4-3-5-8-21/h3-5,7-8,22,28H,6,9-20H2,1-2H3
InChIKeyBDJCGKLCAJPWER-UHFFFAOYSA-N
XLogP3.56
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one (CID 139451554) is 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one is CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccccc1)C3=O)CCC2.
What is the InChIKey of 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is BDJCGKLCAJPWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-28-15-18-30(2)20-23-25(24-9-6-16-32(24)29-23)22-10-12-27(13-11-22)14-17-31(26(27)33)19-21-7-4-3-5-8-21/h3-5,7-8,22,28H,6,9-20H2,1-2H3.
What are the key properties of 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 449.64 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 139451554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).