2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid

C43H43N7O4 — CID 139338436

IUPAC2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(CCNCc1cc(C#N)c2oc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)nc2c1)C(=O)O
InChIInChI=1S/C43H43N7O4/c1-25(2)33(43(52)53)12-14-45-21-28-17-31(20-44)40-38(19-28)49-42(54-40)36-9-5-7-34(26(36)3)35-8-6-10-37(27(35)4)48-41-39-30(11-15-46-41)18-29(22-47-39)23-50-16-13-32(51)24-50/h5-11,15,17-19,22,32-33,45,51H,1,12-14,16,21,23-24H2,2-4H3,(H,46,48)(H,52,53)/t32-,33?/m1/s1
InChIKeyQUKLEWJEPFAZEL-KWRHIPAJSA-N
MW721.86 g/mol
LogP7.66
Rot. Bonds13

About 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid

2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid (PubChem CID 139338436) has the molecular formula C43H43N7O4 and a molecular weight of 721.86 g/mol. Its IUPAC name is 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid
PubChem CID139338436
Molecular FormulaC43H43N7O4
Molecular Weight721.86 g/mol
Exact Mass721.34
IUPAC Name2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(CCNCc1cc(C#N)c2oc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)nc2c1)C(=O)O
InChIInChI=1S/C43H43N7O4/c1-25(2)33(43(52)53)12-14-45-21-28-17-31(20-44)40-38(19-28)49-42(54-40)36-9-5-7-34(26(36)3)35-8-6-10-37(27(35)4)48-41-39-30(11-15-46-41)18-29(22-47-39)23-50-16-13-32(51)24-50/h5-11,15,17-19,22,32-33,45,51H,1,12-14,16,21,23-24H2,2-4H3,(H,46,48)(H,52,53)/t32-,33?/m1/s1
InChIKeyQUKLEWJEPFAZEL-KWRHIPAJSA-N
XLogP7.66
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid with MolForge

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Related Compounds

Incb-086550
CID 135146787
rac-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25108843
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151849
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151850
Methyl 6-(4-((4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzamido)methyl)piperidin-1-yl)nicotinate
CID 25170007
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(5-phenylpyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25170415
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((5-methyl-2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 53327841
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((5-methyl-2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 53327888
US10308644, Example 25
CID 135147995
US10308644, Example 157
CID 135148050
US10308644, Example 169
CID 135148306
US10308644, Example 202
CID 135183289

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid (CID 139338436) is 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid is C=C(C)C(CCNCc1cc(C#N)c2oc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)nc2c1)C(=O)O.
What is the InChIKey of 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid?
The InChIKey is QUKLEWJEPFAZEL-KWRHIPAJSA-N. The full InChI is InChI=1S/C43H43N7O4/c1-25(2)33(43(52)53)12-14-45-21-28-17-31(20-44)40-38(19-28)49-42(54-40)36-9-5-7-34(26(36)3)35-8-6-10-37(27(35)4)48-41-39-30(11-15-46-41)18-29(22-47-39)23-50-16-13-32(51)24-50/h5-11,15,17-19,22,32-33,45,51H,1,12-14,16,21,23-24H2,2-4H3,(H,46,48)(H,52,53)/t32-,33?/m1/s1.
What are the key properties of 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid?
2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid has a molecular weight of 721.86 g/mol, XLogP of 7.66, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]ethyl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 139338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).