3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione

C97H93ClN12O9 — CID 165098452

IUPAC3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione
SMILESC=CCCN1CN(C(c2ccccn2)c2ccccc2CC=C)n2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCc1ccccc1C(Cl)c1ccccn1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCC=CCc1ccccc1C2c1ccccn1
InChIInChI=1S/C33H32N4O3.C31H28N4O3.C18H19N3O3.C15H14ClN/c1-3-5-21-35-24-37(30(28-18-11-12-20-34-28)27-17-10-9-16-26(27)13-4-2)36-22-19-29(38)32(31(36)33(35)39)40-23-25-14-7-6-8-15-25;36-27-17-20-34-29(30(27)38-21-23-11-3-1-4-12-23)31(37)33-19-10-2-5-13-24-14-6-7-15-25(24)28(35(34)22-33)26-16-8-9-18-32-26;1-2-3-10-20-13-19-21-11-9-15(22)17(16(21)18(20)23)24-12-14-7-5-4-6-8-14;1-2-7-12-8-3-4-9-13(12)15(16)14-10-5-6-11-17-14/h3-4,6-12,14-20,22,30H,1-2,5,13,21,23-24H2;1-9,11-12,14-18,20,28H,10,13,19,21-22H2;2,4-9,11,19H,1,3,10,12-13H2;2-6,8-11,15H,1,7H2
InChIKeyXXKJGMUFULZLBR-UHFFFAOYSA-N
MW1606.34 g/mol
LogP15.83
Rot. Bonds25

About 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione

3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione (PubChem CID 165098452) has the molecular formula C97H93ClN12O9 and a molecular weight of 1606.34 g/mol. Its IUPAC name is 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione.

Molecular Properties

Compound Name3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione
PubChem CID165098452
Molecular FormulaC97H93ClN12O9
Molecular Weight1606.34 g/mol
Exact Mass1604.69
IUPAC Name3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione
SMILESC=CCCN1CN(C(c2ccccn2)c2ccccc2CC=C)n2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCc1ccccc1C(Cl)c1ccccn1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCC=CCc1ccccc1C2c1ccccn1
InChIInChI=1S/C33H32N4O3.C31H28N4O3.C18H19N3O3.C15H14ClN/c1-3-5-21-35-24-37(30(28-18-11-12-20-34-28)27-17-10-9-16-26(27)13-4-2)36-22-19-29(38)32(31(36)33(35)39)40-23-25-14-7-6-8-15-25;36-27-17-20-34-29(30(27)38-21-23-11-3-1-4-12-23)31(37)33-19-10-2-5-13-24-14-6-7-15-25(24)28(35(34)22-33)26-16-8-9-18-32-26;1-2-3-10-20-13-19-21-11-9-15(22)17(16(21)18(20)23)24-12-14-7-5-4-6-8-14;1-2-7-12-8-3-4-9-13(12)15(16)14-10-5-6-11-17-14/h3-4,6-12,14-20,22,30H,1-2,5,13,21,23-24H2;1-9,11-12,14-18,20,28H,10,13,19,21-22H2;2,4-9,11,19H,1,3,10,12-13H2;2-6,8-11,15H,1,7H2
InChIKeyXXKJGMUFULZLBR-UHFFFAOYSA-N
XLogP15.83
TPSA211.80 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.34
LogP ≤ 515.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione?
The IUPAC name of 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione (CID 165098452) is 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione.
What is the SMILES notation for 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione?
The canonical SMILES for 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione is C=CCCN1CN(C(c2ccccn2)c2ccccc2CC=C)n2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCc1ccccc1C(Cl)c1ccccn1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCC=CCc1ccccc1C2c1ccccn1.
What is the InChIKey of 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione?
The InChIKey is XXKJGMUFULZLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3.C31H28N4O3.C18H19N3O3.C15H14ClN/c1-3-5-21-35-24-37(30(28-18-11-12-20-34-28)27-17-10-9-16-26(27)13-4-2)36-22-19-29(38)32(31(36)33(35)39)40-23-25-14-7-6-8-15-25;36-27-17-20-34-29(30(27)38-21-23-11-3-1-4-12-23)31(37)33-19-10-2-5-13-24-14-6-7-15-25(24)28(35(34)22-33)26-16-8-9-18-32-26;1-2-3-10-20-13-19-21-11-9-15(22)17(16(21)18(20)23)24-12-14-7-5-4-6-8-14;1-2-7-12-8-3-4-9-13(12)15(16)14-10-5-6-11-17-14/h3-4,6-12,14-20,22,30H,1-2,5,13,21,23-24H2;1-9,11-12,14-18,20,28H,10,13,19,21-22H2;2,4-9,11,19H,1,3,10,12-13H2;2-6,8-11,15H,1,7H2.
What are the key properties of 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione?
3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione has a molecular weight of 1606.34 g/mol, XLogP of 15.83, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;3-but-3-enyl-5-phenylmethoxy-1-[(2-prop-2-enylphenyl)-pyridin-2-ylmethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[chloro-(2-prop-2-enylphenyl)methyl]pyridine;17-phenylmethoxy-2-pyridin-2-yl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,10,16,19-hexaene-15,18-dione is sourced from PubChem (CID 165098452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).