2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene

C29H37N5O4 — CID 177153298

About 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene

2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene (PubChem CID 177153298) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene.

Molecular Properties

• Compound Name: 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene
• PubChem CID: 177153298
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene
• SMILES: C=C(C)/C=C(\N)c1cccc2c1/C(=C\C)N(/N=C\C)C(C(=O)NCC(=O)O)=C2O.CN.Cc1ccccc1
• InChI: InChI=1S/C21H24N4O4.C7H8.CH5N/c1-5-16-18-13(15(22)10-12(3)4)8-7-9-14(18)20(28)19(25(16)24-6-2)21(29)23-11-17(26)27;1-7-5-3-2-4-6-7;1-2/h5-10,28H,3,11,22H2,1-2,4H3,(H,23,29)(H,26,27);2-6H,1H3;2H2,1H3/b15-10-,16-5+,24-6-
• InChIKey: CDMNJWFDHFRPQN-QGGGFSDKSA-N
• XLogP: 4.24
• TPSA: 154.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene?

The IUPAC name of 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene (CID 177153298) is 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene.

What is the SMILES notation for 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene?

The canonical SMILES for 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene is C=C(C)/C=C(\N)c1cccc2c1/C(=C\C)N(/N=C\C)C(C(=O)NCC(=O)O)=C2O.CN.Cc1ccccc1.

What is the InChIKey of 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene?

The InChIKey is CDMNJWFDHFRPQN-QGGGFSDKSA-N. The full InChI is InChI=1S/C21H24N4O4.C7H8.CH5N/c1-5-16-18-13(15(22)10-12(3)4)8-7-9-14(18)20(28)19(25(16)24-6-2)21(29)23-11-17(26)27;1-7-5-3-2-4-6-7;1-2/h5-10,28H,3,11,22H2,1-2,4H3,(H,23,29)(H,26,27);2-6H,1H3;2H2,1H3/b15-10-,16-5+,24-6-;;.

What are the key properties of 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene?

2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene has a molecular weight of 519.65 g/mol, XLogP of 4.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene is sourced from PubChem (CID 177153298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).