(3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C31H27N5O2 — CID 46885299

IUPAC(3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIInChI=1S/C31H27N5O2/c1-2-30-15-26(37)34-23-6-3-7-25(27(23)30)36(17-30)16-21-9-8-18-11-19-13-31(14-20(19)12-24(18)33-21)22-5-4-10-32-28(22)35-29(31)38/h3-12H,2,13-17H2,1H3,(H,34,37)(H,32,35,38)/t30?,31-/m1/s1
InChIKeyNCUQDQRRJWAEPD-NLIBRCFJSA-N
MW501.59 g/mol
LogP4.63
Rot. Bonds3

About (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 46885299) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID46885299
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC Name(3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIInChI=1S/C31H27N5O2/c1-2-30-15-26(37)34-23-6-3-7-25(27(23)30)36(17-30)16-21-9-8-18-11-19-13-31(14-20(19)12-24(18)33-21)22-5-4-10-32-28(22)35-29(31)38/h3-12H,2,13-17H2,1H3,(H,34,37)(H,32,35,38)/t30?,31-/m1/s1
InChIKeyNCUQDQRRJWAEPD-NLIBRCFJSA-N
XLogP4.63
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-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)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 46885299) is (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-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)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2.
What is the InChIKey of (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is NCUQDQRRJWAEPD-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-2-30-15-26(37)34-23-6-3-7-25(27(23)30)36(17-30)16-21-9-8-18-11-19-13-31(14-20(19)12-24(18)33-21)22-5-4-10-32-28(22)35-29(31)38/h3-12H,2,13-17H2,1H3,(H,34,37)(H,32,35,38)/t30?,31-/m1/s1.
What are the key properties of (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 501.59 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-[(4-ethyl-6-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 46885299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).