N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide

C36H33N3O5 — CID 123702819

IUPACN-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide
SMILESN#Cc1cc(-c2ccnc3c2OC(c2ccc(C(=O)NC4COC5C=CC=CC5C4)cc2)=CC3)ccc1OC1CCOCC1
InChIInChI=1S/C36H33N3O5/c37-21-27-19-25(9-11-34(27)43-29-14-17-41-18-15-29)30-13-16-38-31-10-12-33(44-35(30)31)23-5-7-24(8-6-23)36(40)39-28-20-26-3-1-2-4-32(26)42-22-28/h1-9,11-13,16,19,26,28-29,32H,10,14-15,17-18,20,22H2,(H,39,40)
InChIKeySEYWDKSICWAHRK-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.78
Rot. Bonds6

About N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide

N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide (PubChem CID 123702819) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide
PubChem CID123702819
Molecular FormulaC36H33N3O5
Molecular Weight587.68 g/mol
Exact Mass587.24
IUPAC NameN-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide
SMILESN#Cc1cc(-c2ccnc3c2OC(c2ccc(C(=O)NC4COC5C=CC=CC5C4)cc2)=CC3)ccc1OC1CCOCC1
InChIInChI=1S/C36H33N3O5/c37-21-27-19-25(9-11-34(27)43-29-14-17-41-18-15-29)30-13-16-38-31-10-12-33(44-35(30)31)23-5-7-24(8-6-23)36(40)39-28-20-26-3-1-2-4-32(26)42-22-28/h1-9,11-13,16,19,26,28-29,32H,10,14-15,17-18,20,22H2,(H,39,40)
InChIKeySEYWDKSICWAHRK-UHFFFAOYSA-N
XLogP5.78
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide with MolForge

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Related Compounds

4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R)-piperidin-3-yl]benzamide
CID 134565858
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 118979524
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
CID 71678863
cis-(1R,2R)-2-cyano-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129256376
5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159373963
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 129244208
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 129243991
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 71680016
5-[2-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123223380
5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537627
N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 129244301
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675

Frequently Asked Questions

What is the IUPAC name of N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide?
The IUPAC name of N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide (CID 123702819) is N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide?
The canonical SMILES for N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide is N#Cc1cc(-c2ccnc3c2OC(c2ccc(C(=O)NC4COC5C=CC=CC5C4)cc2)=CC3)ccc1OC1CCOCC1.
What is the InChIKey of N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide?
The InChIKey is SEYWDKSICWAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O5/c37-21-27-19-25(9-11-34(27)43-29-14-17-41-18-15-29)30-13-16-38-31-10-12-33(44-35(30)31)23-5-7-24(8-6-23)36(40)39-28-20-26-3-1-2-4-32(26)42-22-28/h1-9,11-13,16,19,26,28-29,32H,10,14-15,17-18,20,22H2,(H,39,40).
What are the key properties of N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide?
N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide has a molecular weight of 587.68 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 123702819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).