2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C49H46N6O6 — CID 123613047

About 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123613047) has the molecular formula C49H46N6O6 and a molecular weight of 814.94 g/mol. Its IUPAC name is 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123613047
• Molecular Formula: C49H46N6O6
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.35
• IUPAC Name: 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=C(C(=C)c1nccc2c1C(=C)OCC2)c1ccc(N)nc1C=CCC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)cc2n1
• InChI: InChI=1S/C49H46N6O6/c1-26-25-36-33(44(41(26)47(48(57)58)61-49(5,6)7)34-11-14-37-43-31(20-24-60-37)18-22-52-46(34)43)13-16-39(54-36)55-40(56)10-8-9-35-32(12-15-38(50)53-35)27(2)28(3)45-42-29(4)59-23-19-30(42)17-21-51-45/h8-9,11-18,21-22,25,47H,2-4,10,19-20,23-24H2,1,5-7H3,(H2,50,53)(H,57,58)(H,54,55,56)
• InChIKey: QQWSKQSVJPMMAP-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 171.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123613047) is 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C(C(=C)c1nccc2c1C(=C)OCC2)c1ccc(N)nc1C=CCC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)cc2n1.

What is the InChIKey of 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is QQWSKQSVJPMMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N6O6/c1-26-25-36-33(44(41(26)47(48(57)58)61-49(5,6)7)34-11-14-37-43-31(20-24-60-37)18-22-52-46(34)43)13-16-39(54-36)55-40(56)10-8-9-35-32(12-15-38(50)53-35)27(2)28(3)45-42-29(4)59-23-19-30(42)17-21-51-45/h8-9,11-18,21-22,25,47H,2-4,10,19-20,23-24H2,1,5-7H3,(H2,50,53)(H,57,58)(H,54,55,56).

What are the key properties of 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 814.94 g/mol, XLogP of 9.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[6-amino-3-[3-(1-methylidene-3,4-dihydropyrano[3,4-c]pyridin-8-yl)buta-1,3-dien-2-yl]-2-pyridinyl]but-3-enoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123613047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).