3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C37H35FN6O3 — CID 170083127

IUPAC3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCN(CC)CC1=O)n2C1[C@H]2C3[C@H]1N32
InChIInChI=1S/C37H35FN6O3/c1-3-41-12-13-42(28(46)19-41)18-22-16-27-32(43(22)33-34-36-35(33)44(34)36)26-15-21(9-7-11-39)29(30(38)31(26)40-37(27)47-4-2)25-17-23(45)14-20-8-5-6-10-24(20)25/h5-6,8,10,14-17,33-36,45H,3-4,7,9,12-13,18-19H2,1-2H3/t33?,34-,35-,36?,44?/m0/s1
InChIKeyZLJUWDNOLADNRP-LKZXYOGASA-N
MW630.72 g/mol
LogP5.36
Rot. Bonds9

About 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 170083127) has the molecular formula C37H35FN6O3 and a molecular weight of 630.72 g/mol. Its IUPAC name is 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID170083127
Molecular FormulaC37H35FN6O3
Molecular Weight630.72 g/mol
Exact Mass630.28
IUPAC Name3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCN(CC)CC1=O)n2C1[C@H]2C3[C@H]1N32
InChIInChI=1S/C37H35FN6O3/c1-3-41-12-13-42(28(46)19-41)18-22-16-27-32(43(22)33-34-36-35(33)44(34)36)26-15-21(9-7-11-39)29(30(38)31(26)40-37(27)47-4-2)25-17-23(45)14-20-8-5-6-10-24(20)25/h5-6,8,10,14-17,33-36,45H,3-4,7,9,12-13,18-19H2,1-2H3/t33?,34-,35-,36?,44?/m0/s1
InChIKeyZLJUWDNOLADNRP-LKZXYOGASA-N
XLogP5.36
TPSA97.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 170083127) is 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCN(CC)CC1=O)n2C1[C@H]2C3[C@H]1N32.
What is the InChIKey of 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is ZLJUWDNOLADNRP-LKZXYOGASA-N. The full InChI is InChI=1S/C37H35FN6O3/c1-3-41-12-13-42(28(46)19-41)18-22-16-27-32(43(22)33-34-36-35(33)44(34)36)26-15-21(9-7-11-39)29(30(38)31(26)40-37(27)47-4-2)25-17-23(45)14-20-8-5-6-10-24(20)25/h5-6,8,10,14-17,33-36,45H,3-4,7,9,12-13,18-19H2,1-2H3/t33?,34-,35-,36?,44?/m0/s1.
What are the key properties of 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 630.72 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 170083127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).