methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate

C28H23N3O4 — CID 156819006

IUPACmethyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccnc(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)CCO4)c2)c1
InChIInChI=1S/C28H23N3O4/c1-28(18-29)11-13-35-25-9-8-21(16-24(25)28)26(32)31-17-23-15-20(10-12-30-23)7-6-19-4-3-5-22(14-19)27(33)34-2/h3-5,8-10,12,14-16H,11,13,17H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeyLMRCVENEUGDSHT-NDEPHWFRSA-N
MW465.51 g/mol
LogP3.76
Rot. Bonds4

About methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate

methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate (PubChem CID 156819006) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate
PubChem CID156819006
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Namemethyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccnc(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)CCO4)c2)c1
InChIInChI=1S/C28H23N3O4/c1-28(18-29)11-13-35-25-9-8-21(16-24(25)28)26(32)31-17-23-15-20(10-12-30-23)7-6-19-4-3-5-22(14-19)27(33)34-2/h3-5,8-10,12,14-16H,11,13,17H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeyLMRCVENEUGDSHT-NDEPHWFRSA-N
XLogP3.76
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-cyano-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-2,3-dihydrochromene-6-carboxamide
CID 156819318
(4S)-4-cyano-N-[2-[[4-[3-[(1S)-2,2-difluorocyclopropyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-2,3-dihydrochromene-6-carboxamide
CID 166521604
(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819440
3-cyano-N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]benzamide
CID 95984813
CID 156818687
CID 156818687
(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 156819235
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18286467
methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
CID 137404719
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
CID 38162313
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate (CID 156819006) is methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2ccnc(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)CCO4)c2)c1.
What is the InChIKey of methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate?
The InChIKey is LMRCVENEUGDSHT-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-28(18-29)11-13-35-25-9-8-21(16-24(25)28)26(32)31-17-23-15-20(10-12-30-23)7-6-19-4-3-5-22(14-19)27(33)34-2/h3-5,8-10,12,14-16H,11,13,17H2,1-2H3,(H,31,32)/t28-/m0/s1.
What are the key properties of methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate?
methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate is sourced from PubChem (CID 156819006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).