(3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C33H31F2N5O2 — CID 50991949

IUPAC(3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCN1CC(C)(c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@]2(C4)C(=O)Nc3ncccc32)C(=O)C1(C)C
InChIInChI=1S/C33H31F2N5O2/c1-31(2)30(42)40(32(3,18-39(31)4)23-11-24(34)13-25(35)12-23)17-19-8-20-9-21-14-33(15-22(21)10-27(20)37-16-19)26-6-5-7-36-28(26)38-29(33)41/h5-13,16H,14-15,17-18H2,1-4H3,(H,36,38,41)/t32?,33-/m1/s1
InChIKeyVEBQHRMTXVSYJB-ZHZZGXISSA-N
MW567.64 g/mol
LogP4.86
Rot. Bonds3

About (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 50991949) has the molecular formula C33H31F2N5O2 and a molecular weight of 567.64 g/mol. Its IUPAC name is (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID50991949
Molecular FormulaC33H31F2N5O2
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Name(3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCN1CC(C)(c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@]2(C4)C(=O)Nc3ncccc32)C(=O)C1(C)C
InChIInChI=1S/C33H31F2N5O2/c1-31(2)30(42)40(32(3,18-39(31)4)23-11-24(34)13-25(35)12-23)17-19-8-20-9-21-14-33(15-22(21)10-27(20)37-16-19)26-6-5-7-36-28(26)38-29(33)41/h5-13,16H,14-15,17-18H2,1-4H3,(H,36,38,41)/t32?,33-/m1/s1
InChIKeyVEBQHRMTXVSYJB-ZHZZGXISSA-N
XLogP4.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 50991949) is (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is CN1CC(C)(c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@]2(C4)C(=O)Nc3ncccc32)C(=O)C1(C)C.
What is the InChIKey of (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is VEBQHRMTXVSYJB-ZHZZGXISSA-N. The full InChI is InChI=1S/C33H31F2N5O2/c1-31(2)30(42)40(32(3,18-39(31)4)23-11-24(34)13-25(35)12-23)17-19-8-20-9-21-14-33(15-22(21)10-27(20)37-16-19)26-6-5-7-36-28(26)38-29(33)41/h5-13,16H,14-15,17-18H2,1-4H3,(H,36,38,41)/t32?,33-/m1/s1.
What are the key properties of (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 567.64 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3'-[[2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 50991949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).