13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid

C46H38N14O9 — CID 157301778

IUPAC13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid
SMILESCOc1ccc(CN2CCOc3c(Nc4cccn(-c5ccccn5)c4=O)nn4c(C(=O)O)cnc4c32)cc1.O=C(O)c1cnc2c3c(c(Nc4cccn(-c5ccccn5)c4=O)nn12)OCCN3
InChIInChI=1S/C27H23N7O5.C19H15N7O4/c1-38-18-9-7-17(8-10-18)16-32-13-14-39-23-22(32)25-29-15-20(27(36)37)34(25)31-24(23)30-19-5-4-12-33(26(19)35)21-6-2-3-11-28-21;27-18-11(4-3-8-25(18)13-5-1-2-6-20-13)23-16-15-14(21-7-9-30-15)17-22-10-12(19(28)29)26(17)24-16/h2-12,15H,13-14,16H2,1H3,(H,30,31)(H,36,37);1-6,8,10,21H,7,9H2,(H,23,24)(H,28,29)
InChIKeyBBZHAIRJFBUTEJ-UHFFFAOYSA-N
MW930.90 g/mol
LogP4.65
Rot. Bonds11

About 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid

13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid (PubChem CID 157301778) has the molecular formula C46H38N14O9 and a molecular weight of 930.90 g/mol. Its IUPAC name is 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid
PubChem CID157301778
Molecular FormulaC46H38N14O9
Molecular Weight930.90 g/mol
Exact Mass930.29
IUPAC Name13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid
SMILESCOc1ccc(CN2CCOc3c(Nc4cccn(-c5ccccn5)c4=O)nn4c(C(=O)O)cnc4c32)cc1.O=C(O)c1cnc2c3c(c(Nc4cccn(-c5ccccn5)c4=O)nn12)OCCN3
InChIInChI=1S/C27H23N7O5.C19H15N7O4/c1-38-18-9-7-17(8-10-18)16-32-13-14-39-23-22(32)25-29-15-20(27(36)37)34(25)31-24(23)30-19-5-4-12-33(26(19)35)21-6-2-3-11-28-21;27-18-11(4-3-8-25(18)13-5-1-2-6-20-13)23-16-15-14(21-7-9-30-15)17-22-10-12(19(28)29)26(17)24-16/h2-12,15H,13-14,16H2,1H3,(H,30,31)(H,36,37);1-6,8,10,21H,7,9H2,(H,23,24)(H,28,29)
InChIKeyBBZHAIRJFBUTEJ-UHFFFAOYSA-N
XLogP4.65
TPSA271.78 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.90
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid with MolForge

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Related Compounds

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CID 67261713
5-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
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5-[4-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
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Synthesis of (E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4',5':5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-34-((R)-1-methylpyrrolidin-2-yl)prop-2-en-1-one
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Synthesis of (E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4',5':5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-3-((R)-1-methylpyrrolidin-2-yl)prop-2-en-1-one
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(E)-4-(dimethylamino)-1-[5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,16-pentazatetracyclo[13.3.1.02,11.04,9]nonadeca-2(11),3,5,7,9-pentaen-16-yl]but-2-en-1-one
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(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-1-[(14S)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]prop-2-en-1-one
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(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-1-[(14S)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]prop-2-en-1-one
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(E,4R)-4-(dimethylamino)-1-[(14S)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
CID 168257743
(E,4S)-4-(dimethylamino)-1-[(14S)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
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(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]prop-2-en-1-one
CID 168762297
(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
CID 168762303

Frequently Asked Questions

What is the IUPAC name of 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid?
The IUPAC name of 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid (CID 157301778) is 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid.
What is the SMILES notation for 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid?
The canonical SMILES for 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid is COc1ccc(CN2CCOc3c(Nc4cccn(-c5ccccn5)c4=O)nn4c(C(=O)O)cnc4c32)cc1.O=C(O)c1cnc2c3c(c(Nc4cccn(-c5ccccn5)c4=O)nn12)OCCN3.
What is the InChIKey of 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid?
The InChIKey is BBZHAIRJFBUTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O5.C19H15N7O4/c1-38-18-9-7-17(8-10-18)16-32-13-14-39-23-22(32)25-29-15-20(27(36)37)34(25)31-24(23)30-19-5-4-12-33(26(19)35)21-6-2-3-11-28-21;27-18-11(4-3-8-25(18)13-5-1-2-6-20-13)23-16-15-14(21-7-9-30-15)17-22-10-12(19(28)29)26(17)24-16/h2-12,15H,13-14,16H2,1H3,(H,30,31)(H,36,37);1-6,8,10,21H,7,9H2,(H,23,24)(H,28,29).
What are the key properties of 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid?
13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid has a molecular weight of 930.90 g/mol, XLogP of 4.65, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4-methoxyphenyl)methyl]-8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid;8-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylic acid is sourced from PubChem (CID 157301778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).