6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

C28H24ClN3O4 — CID 171611169

IUPAC6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4cn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C28H24ClN3O4/c1-14-9-20(16(3)35-22-7-8-23(29)31-24(22)28(30)34)27-21(10-14)25(33)15(2)26(36-27)17-5-6-18-12-32(4)13-19(18)11-17/h5-13,16H,1-4H3,(H2,30,34)/t16-/m1/s1
InChIKeyMRWMNDGGLKTJNG-MRXNPFEDSA-N
MW501.97 g/mol
LogP5.86
Rot. Bonds5

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171611169) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
PubChem CID171611169
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4cn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C28H24ClN3O4/c1-14-9-20(16(3)35-22-7-8-23(29)31-24(22)28(30)34)27-21(10-14)25(33)15(2)26(36-27)17-5-6-18-12-32(4)13-19(18)11-17/h5-13,16H,1-4H3,(H2,30,34)/t16-/m1/s1
InChIKeyMRWMNDGGLKTJNG-MRXNPFEDSA-N
XLogP5.86
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171611169) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4cn(C)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The InChIKey is MRWMNDGGLKTJNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-14-9-20(16(3)35-22-7-8-23(29)31-24(22)28(30)34)27-21(10-14)25(33)15(2)26(36-27)17-5-6-18-12-32(4)13-19(18)11-17/h5-13,16H,1-4H3,(H2,30,34)/t16-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methylisoindol-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171611169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).