sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide

C98H101ClN15NaO16 — CID 158635716

IUPACsodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide
SMILESNC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)OCc1ccccc1.O=C(Cl)OCc1ccccc1.O=C(NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)O)OCc1ccccc1.O=C(NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)OCc1ccccc1)OCc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C35H35N5O5.C28H29N5O5.C27H29N5O3.C8H7ClO2.Na.H2O/c41-34(44-23-25-8-3-1-4-9-25)31(39-35(42)45-24-26-10-5-2-6-11-26)22-40-32-16-15-30(20-28(32)21-37-40)43-19-17-29-14-13-27-12-7-18-36-33(27)38-29;34-27(35)24(32-28(36)38-18-19-5-2-1-3-6-19)17-33-25-11-10-23(15-21(25)16-30-33)37-14-12-22-9-8-20-7-4-13-29-26(20)31-22;28-24(27(33)35-18-19-5-2-1-3-6-19)17-32-25-11-10-23(15-21(25)16-30-32)34-14-12-22-9-8-20-7-4-13-29-26(20)31-22;9-8(10)11-6-7-4-2-1-3-5-7;;/h1-6,8-11,13-16,20-21,31H,7,12,17-19,22-24H2,(H,36,38)(H,39,42);1-3,5-6,8-11,15-16,24H,4,7,12-14,17-18H2,(H,29,31)(H,32,36)(H,34,35);1-3,5-6,8-11,15-16,24H,4,7,12-14,17-18,28H2,(H,29,31);1-5H,6H2;;1H2/q;;;;+1;/p-1
InChIKeyHZTBOYRYEYFJPP-UHFFFAOYSA-M
MW1803.42 g/mol
LogP12.11
Rot. Bonds33

About sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide

sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide (PubChem CID 158635716) has the molecular formula C98H101ClN15NaO16 and a molecular weight of 1803.42 g/mol. Its IUPAC name is sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide.

Molecular Properties

Compound Namesodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide
PubChem CID158635716
Molecular FormulaC98H101ClN15NaO16
Molecular Weight1803.42 g/mol
Exact Mass1801.71
IUPAC Namesodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide
SMILESNC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)OCc1ccccc1.O=C(Cl)OCc1ccccc1.O=C(NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)O)OCc1ccccc1.O=C(NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)OCc1ccccc1)OCc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C35H35N5O5.C28H29N5O5.C27H29N5O3.C8H7ClO2.Na.H2O/c41-34(44-23-25-8-3-1-4-9-25)31(39-35(42)45-24-26-10-5-2-6-11-26)22-40-32-16-15-30(20-28(32)21-37-40)43-19-17-29-14-13-27-12-7-18-36-33(27)38-29;34-27(35)24(32-28(36)38-18-19-5-2-1-3-6-19)17-33-25-11-10-23(15-21(25)16-30-33)37-14-12-22-9-8-20-7-4-13-29-26(20)31-22;28-24(27(33)35-18-19-5-2-1-3-6-19)17-32-25-11-10-23(15-21(25)16-30-32)34-14-12-22-9-8-20-7-4-13-29-26(20)31-22;9-8(10)11-6-7-4-2-1-3-5-7;;/h1-6,8-11,13-16,20-21,31H,7,12,17-19,22-24H2,(H,36,38)(H,39,42);1-3,5-6,8-11,15-16,24H,4,7,12-14,17-18H2,(H,29,31)(H,32,36)(H,34,35);1-3,5-6,8-11,15-16,24H,4,7,12-14,17-18,28H2,(H,29,31);1-5H,6H2;;1H2/q;;;;+1;/p-1
InChIKeyHZTBOYRYEYFJPP-UHFFFAOYSA-M
XLogP12.11
TPSA404.79 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.42
LogP ≤ 512.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide?
The IUPAC name of sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide (CID 158635716) is sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide.
What is the SMILES notation for sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide?
The canonical SMILES for sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide is NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)OCc1ccccc1.O=C(Cl)OCc1ccccc1.O=C(NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)O)OCc1ccccc1.O=C(NC(Cn1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21)C(=O)OCc1ccccc1)OCc1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide?
The InChIKey is HZTBOYRYEYFJPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N5O5.C28H29N5O5.C27H29N5O3.C8H7ClO2.Na.H2O/c41-34(44-23-25-8-3-1-4-9-25)31(39-35(42)45-24-26-10-5-2-6-11-26)22-40-32-16-15-30(20-28(32)21-37-40)43-19-17-29-14-13-27-12-7-18-36-33(27)38-29;34-27(35)24(32-28(36)38-18-19-5-2-1-3-6-19)17-33-25-11-10-23(15-21(25)16-30-33)37-14-12-22-9-8-20-7-4-13-29-26(20)31-22;28-24(27(33)35-18-19-5-2-1-3-6-19)17-32-25-11-10-23(15-21(25)16-30-32)34-14-12-22-9-8-20-7-4-13-29-26(20)31-22;9-8(10)11-6-7-4-2-1-3-5-7;;/h1-6,8-11,13-16,20-21,31H,7,12,17-19,22-24H2,(H,36,38)(H,39,42);1-3,5-6,8-11,15-16,24H,4,7,12-14,17-18H2,(H,29,31)(H,32,36)(H,34,35);1-3,5-6,8-11,15-16,24H,4,7,12-14,17-18,28H2,(H,29,31);1-5H,6H2;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide?
sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide has a molecular weight of 1803.42 g/mol, XLogP of 12.11, 33 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl 2-amino-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;benzyl carbonochloridate;benzyl 2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoate;2-(phenylmethoxycarbonylamino)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid;hydroxide is sourced from PubChem (CID 158635716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).