4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C31H31N5O3 — CID 148931791

IUPAC4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@@H]1CN(C)C(=O)CN1CCOc1ccc(-c2ccc3cc(-c4cn(C)c(=O)c5[nH]ccc45)ccc3n2)cc1
InChIInChI=1S/C31H31N5O3/c1-20-17-34(2)29(37)19-36(20)14-15-39-24-8-4-21(5-9-24)27-11-7-23-16-22(6-10-28(23)33-27)26-18-35(3)31(38)30-25(26)12-13-32-30/h4-13,16,18,20,32H,14-15,17,19H2,1-3H3/t20-/m1/s1
InChIKeyPMBWOHSWNXHLPW-HXUWFJFHSA-N
MW521.62 g/mol
LogP4.29
Rot. Bonds6

About 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 148931791) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID148931791
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@@H]1CN(C)C(=O)CN1CCOc1ccc(-c2ccc3cc(-c4cn(C)c(=O)c5[nH]ccc45)ccc3n2)cc1
InChIInChI=1S/C31H31N5O3/c1-20-17-34(2)29(37)19-36(20)14-15-39-24-8-4-21(5-9-24)27-11-7-23-16-22(6-10-28(23)33-27)26-18-35(3)31(38)30-25(26)12-13-32-30/h4-13,16,18,20,32H,14-15,17,19H2,1-3H3/t20-/m1/s1
InChIKeyPMBWOHSWNXHLPW-HXUWFJFHSA-N
XLogP4.29
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 148931791) is 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@@H]1CN(C)C(=O)CN1CCOc1ccc(-c2ccc3cc(-c4cn(C)c(=O)c5[nH]ccc45)ccc3n2)cc1.
What is the InChIKey of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is PMBWOHSWNXHLPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-20-17-34(2)29(37)19-36(20)14-15-39-24-8-4-21(5-9-24)27-11-7-23-16-22(6-10-28(23)33-27)26-18-35(3)31(38)30-25(26)12-13-32-30/h4-13,16,18,20,32H,14-15,17,19H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 521.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 148931791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).