2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone

C39H42ClFN4O2 — CID 123892545

IUPAC2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone
SMILESCc1c(C(=O)CN2CCCCC2)cc2n1-c1ccc(Cl)c(C3CCCN(CC(=O)c4cc5n(c4)-c4ccc(F)cc4CC5)C3)c1CC2
InChIInChI=1S/C39H42ClFN4O2/c1-25-33(38(47)24-42-15-3-2-4-16-42)20-31-10-11-32-36(45(25)31)14-12-34(40)39(32)27-6-5-17-43(21-27)23-37(46)28-19-30-9-7-26-18-29(41)8-13-35(26)44(30)22-28/h8,12-14,18-20,22,27H,2-7,9-11,15-17,21,23-24H2,1H3
InChIKeyFSBHCPJHTCEVSM-UHFFFAOYSA-N
MW653.24 g/mol
LogP7.30
Rot. Bonds7

About 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone

2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone (PubChem CID 123892545) has the molecular formula C39H42ClFN4O2 and a molecular weight of 653.24 g/mol. Its IUPAC name is 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone
PubChem CID123892545
Molecular FormulaC39H42ClFN4O2
Molecular Weight653.24 g/mol
Exact Mass652.30
IUPAC Name2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone
SMILESCc1c(C(=O)CN2CCCCC2)cc2n1-c1ccc(Cl)c(C3CCCN(CC(=O)c4cc5n(c4)-c4ccc(F)cc4CC5)C3)c1CC2
InChIInChI=1S/C39H42ClFN4O2/c1-25-33(38(47)24-42-15-3-2-4-16-42)20-31-10-11-32-36(45(25)31)14-12-34(40)39(32)27-6-5-17-43(21-27)23-37(46)28-19-30-9-7-26-18-29(41)8-13-35(26)44(30)22-28/h8,12-14,18-20,22,27H,2-7,9-11,15-17,21,23-24H2,1H3
InChIKeyFSBHCPJHTCEVSM-UHFFFAOYSA-N
XLogP7.30
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.24
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone?
The IUPAC name of 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone (CID 123892545) is 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone?
The canonical SMILES for 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone is Cc1c(C(=O)CN2CCCCC2)cc2n1-c1ccc(Cl)c(C3CCCN(CC(=O)c4cc5n(c4)-c4ccc(F)cc4CC5)C3)c1CC2.
What is the InChIKey of 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone?
The InChIKey is FSBHCPJHTCEVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClFN4O2/c1-25-33(38(47)24-42-15-3-2-4-16-42)20-31-10-11-32-36(45(25)31)14-12-34(40)39(32)27-6-5-17-43(21-27)23-37(46)28-19-30-9-7-26-18-29(41)8-13-35(26)44(30)22-28/h8,12-14,18-20,22,27H,2-7,9-11,15-17,21,23-24H2,1H3.
What are the key properties of 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone?
2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone has a molecular weight of 653.24 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-chloro-1-methyl-2-(2-piperidin-1-ylacetyl)-4,5-dihydropyrrolo[1,2-a]quinolin-6-yl]piperidin-1-yl]-1-(7-fluoro-4,5-dihydropyrrolo[1,2-a]quinolin-2-yl)ethanone is sourced from PubChem (CID 123892545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).