1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid

C25H22N2O4 — CID 67436084

IUPAC1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2C3C2(C(=O)O)CC2)cc1
InChIInChI=1S/C25H22N2O4/c1-27(2)23(28)16-9-7-15(8-10-16)19-12-11-18-21(25(13-14-25)24(29)30)17-5-3-4-6-20(17)31-22(18)26-19/h3-12,21H,13-14H2,1-2H3,(H,29,30)
InChIKeyJWIYOLZMAAKHET-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.55
Rot. Bonds4

About 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid

1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 67436084) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid
PubChem CID67436084
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2C3C2(C(=O)O)CC2)cc1
InChIInChI=1S/C25H22N2O4/c1-27(2)23(28)16-9-7-15(8-10-16)19-12-11-18-21(25(13-14-25)24(29)30)17-5-3-4-6-20(17)31-22(18)26-19/h3-12,21H,13-14H2,1-2H3,(H,29,30)
InChIKeyJWIYOLZMAAKHET-UHFFFAOYSA-N
XLogP4.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(9-hydroxy-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)-N,N-dimethylbenzamide
CID 58091494
2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983508
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983625
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091534
N,N-dimethyl-4-[5-[1-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclobutyl]-5H-chromeno[2,3-b]pyridin-2-yl]benzamide;N-ethyl-N-methyl-4-[(5S)-5-[2-methyl-1-oxo-1-(1,2,4-thiadiazol-5-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]benzamide;2-methyl-2-[(5S)-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,2,4-thiadiazol-5-yl)propanamide;2-methyl-2-[(5S)-2-(4-propan-2-yloxyphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,2,4-thiadiazol-5-yl)propanamide;2-methyl-2-[(5S)-2-[4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,2,4-thiadiazol-5-yl)propanamide
CID 159922881
N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 88983507
methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate
CID 163952676
N,N-dimethyl-4-[6-[2-methylpropanoyl(1,3,4-thiadiazol-2-yl)amino]-5H-chromeno[2,3-b]pyridin-2-yl]benzamide
CID 143629915
4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 88892865
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 66853749
[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
CID 143846403
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid (CID 67436084) is 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid is CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2C3C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JWIYOLZMAAKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-27(2)23(28)16-9-7-15(8-10-16)19-12-11-18-21(25(13-14-25)24(29)30)17-5-3-4-6-20(17)31-22(18)26-19/h3-12,21H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67436084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).