ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate

C56H54N10O6 — CID 157105099

IUPACethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(CCc3ccc4cccnc4n3)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Cc3cc4cccnc4nc3C)cc2n1
InChIInChI=1S/2C28H27N5O3/c1-4-36-27(34)15-25(21-9-10-26(35-3)30-16-21)33-17-22-8-7-19(13-24(22)32-33)12-23-14-20-6-5-11-29-28(20)31-18(23)2;1-3-36-27(34)16-25(21-10-13-26(35-2)30-17-21)33-18-22-8-6-19(15-24(22)32-33)7-11-23-12-9-20-5-4-14-29-28(20)31-23/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3;4-6,8-10,12-15,17-18,25H,3,7,11,16H2,1-2H3/t2*25-/m00/s1
InChIKeyAGFAHAOHPZYTFU-TVYLAEMUSA-N
MW963.11 g/mol
LogP9.54
Rot. Bonds17

About ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate

ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate (PubChem CID 157105099) has the molecular formula C56H54N10O6 and a molecular weight of 963.11 g/mol. Its IUPAC name is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate
PubChem CID157105099
Molecular FormulaC56H54N10O6
Molecular Weight963.11 g/mol
Exact Mass962.42
IUPAC Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(CCc3ccc4cccnc4n3)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Cc3cc4cccnc4nc3C)cc2n1
InChIInChI=1S/2C28H27N5O3/c1-4-36-27(34)15-25(21-9-10-26(35-3)30-16-21)33-17-22-8-7-19(13-24(22)32-33)12-23-14-20-6-5-11-29-28(20)31-18(23)2;1-3-36-27(34)16-25(21-10-13-26(35-2)30-17-21)33-18-22-8-6-19(15-24(22)32-33)7-11-23-12-9-20-5-4-14-29-28(20)31-23/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3;4-6,8-10,12-15,17-18,25H,3,7,11,16H2,1-2H3/t2*25-/m00/s1
InChIKeyAGFAHAOHPZYTFU-TVYLAEMUSA-N
XLogP9.54
TPSA184.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.11
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate with MolForge

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Related Compounds

Carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
CID 90778571
1-{1-[4-(5-Methoxy-3-phenyl-1,6-naphthyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59846151
Carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
CID 91044655
Carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
CID 91369338
4-[4-Amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 91520371
4-[4-Amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 91589929
(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid
CID 134498275
3-(6-Methoxy-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid
CID 134498276
3-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 134498300
(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid
CID 134498331
3-(6-Methoxy-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoic acid
CID 134498333
3-[1-(Oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 134498337

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate (CID 157105099) is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(CCc3ccc4cccnc4n3)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Cc3cc4cccnc4nc3C)cc2n1.
What is the InChIKey of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate?
The InChIKey is AGFAHAOHPZYTFU-TVYLAEMUSA-N. The full InChI is InChI=1S/2C28H27N5O3/c1-4-36-27(34)15-25(21-9-10-26(35-3)30-16-21)33-17-22-8-7-19(13-24(22)32-33)12-23-14-20-6-5-11-29-28(20)31-18(23)2;1-3-36-27(34)16-25(21-10-13-26(35-2)30-17-21)33-18-22-8-6-19(15-24(22)32-33)7-11-23-12-9-20-5-4-14-29-28(20)31-23/h5-11,13-14,16-17,25H,4,12,15H2,1-3H3;4-6,8-10,12-15,17-18,25H,3,7,11,16H2,1-2H3/t2*25-/m00/s1.
What are the key properties of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate?
ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate has a molecular weight of 963.11 g/mol, XLogP of 9.54, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(1,8-naphthyridin-2-yl)ethyl]indazol-2-yl]propanoate is sourced from PubChem (CID 157105099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).