1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate

C94H86Cl3N21O12 — CID 158838799

About 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate

1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 158838799) has the molecular formula C94H86Cl3N21O12 and a molecular weight of 1808.22 g/mol. Its IUPAC name is 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 158838799
• Molecular Formula: C94H86Cl3N21O12
• Molecular Weight: 1808.22 g/mol
• Exact Mass: 1805.58
• IUPAC Name: 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
• SMILES: CC(=O)c1ccc(CC(=O)C2c3cc(CC(=O)C(C)C)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(N(C)C(=O)C4CC4)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc(N)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C33H30ClN7O4.C33H31ClN6O4.C28H25ClN8O4/c1-20(42)22-5-3-21(4-6-22)15-30(43)32-27-17-26(39(2)33(45)23-7-8-23)18-35-28(27)13-14-40(32)31(44)12-9-24-16-25(34)10-11-29(24)41-19-36-37-38-41;1-20(2)30(42)16-23-14-27-28(35-18-23)12-13-39(33(27)31(43)15-22-4-6-24(7-5-22)21(3)41)32(44)11-8-25-17-26(34)9-10-29(25)40-19-36-37-38-40;1-41-28(40)33-21-6-2-17(3-7-21)12-25(38)27-22-14-20(30)15-31-23(22)10-11-36(27)26(39)9-4-18-13-19(29)5-8-24(18)37-16-32-34-35-37/h3-6,9-12,16-19,23,32H,7-8,13-15H2,1-2H3;4-11,14,17-20,33H,12-13,15-16H2,1-3H3;2-9,13-16,27H,10-12,30H2,1H3,(H,33,40)/b12-9+;11-8+;9-4+
• InChIKey: IXYYDLQRANMBQD-QALRFUBGSA-N
• XLogP: 12.29
• TPSA: 417.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.22
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

The IUPAC name of 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate (CID 158838799) is 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate.

What is the SMILES notation for 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

The canonical SMILES for 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate is CC(=O)c1ccc(CC(=O)C2c3cc(CC(=O)C(C)C)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(N(C)C(=O)C4CC4)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc(N)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

The InChIKey is IXYYDLQRANMBQD-QALRFUBGSA-N. The full InChI is InChI=1S/C33H30ClN7O4.C33H31ClN6O4.C28H25ClN8O4/c1-20(42)22-5-3-21(4-6-22)15-30(43)32-27-17-26(39(2)33(45)23-7-8-23)18-35-28(27)13-14-40(32)31(44)12-9-24-16-25(34)10-11-29(24)41-19-36-37-38-41;1-20(2)30(42)16-23-14-27-28(35-18-23)12-13-39(33(27)31(43)15-22-4-6-24(7-5-22)21(3)41)32(44)11-8-25-17-26(34)9-10-29(25)40-19-36-37-38-40;1-41-28(40)33-21-6-2-17(3-7-21)12-25(38)27-22-14-20(30)15-31-23(22)10-11-36(27)26(39)9-4-18-13-19(29)5-8-24(18)37-16-32-34-35-37/h3-6,9-12,16-19,23,32H,7-8,13-15H2,1-2H3;4-11,14,17-20,33H,12-13,15-16H2,1-3H3;2-9,13-16,27H,10-12,30H2,1H3,(H,33,40)/b12-9+;11-8+;9-4+.

What are the key properties of 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 1808.22 g/mol, XLogP of 12.29, 26 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 158838799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).