3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one

C38H44N8O3 — CID 158974765

IUPAC3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CCN(Cc2cccc([C@H]3C[C@@H]3CC(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5cnc6[nH]ncc6c5)CC4)C3=O)c2)CC1
InChIInChI=1S/C38H44N8O3/c1-42-14-16-43(17-15-42)24-27-6-5-7-28(18-27)34-21-29(34)20-33(47)25-45-26-46(32-8-3-2-4-9-32)38(37(45)49)10-12-44(13-11-38)36(48)31-19-30-23-40-41-35(30)39-22-31/h2-9,18-19,22-23,29,34H,10-17,20-21,24-26H2,1H3,(H,39,40,41)/t29-,34+/m0/s1
InChIKeyJOGGIVUZTSFAAD-ZBWWXOROSA-N
MW660.82 g/mol
LogP3.75
Rot. Bonds9

About 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 158974765) has the molecular formula C38H44N8O3 and a molecular weight of 660.82 g/mol. Its IUPAC name is 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID158974765
Molecular FormulaC38H44N8O3
Molecular Weight660.82 g/mol
Exact Mass660.35
IUPAC Name3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CCN(Cc2cccc([C@H]3C[C@@H]3CC(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5cnc6[nH]ncc6c5)CC4)C3=O)c2)CC1
InChIInChI=1S/C38H44N8O3/c1-42-14-16-43(17-15-42)24-27-6-5-7-28(18-27)34-21-29(34)20-33(47)25-45-26-46(32-8-3-2-4-9-32)38(37(45)49)10-12-44(13-11-38)36(48)31-19-30-23-40-41-35(30)39-22-31/h2-9,18-19,22-23,29,34H,10-17,20-21,24-26H2,1H3,(H,39,40,41)/t29-,34+/m0/s1
InChIKeyJOGGIVUZTSFAAD-ZBWWXOROSA-N
XLogP3.75
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 159297121
3-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540544
8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540406
2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 3654788
8-(naphthalene-2-carbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 5107632
2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 5194401
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3903647
N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4089757
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 134540419
N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 3431759
N-(3,4-dimethylphenyl)-2-[8-(naphthalene-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3364866
3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 18441745

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 158974765) is 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one is CN1CCN(Cc2cccc([C@H]3C[C@@H]3CC(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5cnc6[nH]ncc6c5)CC4)C3=O)c2)CC1.
What is the InChIKey of 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JOGGIVUZTSFAAD-ZBWWXOROSA-N. The full InChI is InChI=1S/C38H44N8O3/c1-42-14-16-43(17-15-42)24-27-6-5-7-28(18-27)34-21-29(34)20-33(47)25-45-26-46(32-8-3-2-4-9-32)38(37(45)49)10-12-44(13-11-38)36(48)31-19-30-23-40-41-35(30)39-22-31/h2-9,18-19,22-23,29,34H,10-17,20-21,24-26H2,1H3,(H,39,40,41)/t29-,34+/m0/s1.
What are the key properties of 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one?
3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 660.82 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2S)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]-2-oxopropyl]-1-phenyl-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 158974765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).