2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid

C22H32N4O7 — CID 162768463

About 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid

2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid (PubChem CID 162768463) has the molecular formula C22H32N4O7 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
• PubChem CID: 162768463
• Molecular Formula: C22H32N4O7
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
• SMILES: Cc1cccc(CN2CCN(CC(=O)O)/C=C\N(CC(=O)O)CCN(CC(=O)O)CC2)c1O
• InChI: InChI=1S/C22H32N4O7/c1-17-3-2-4-18(22(17)33)13-23-5-7-24(14-19(27)28)9-11-26(16-21(31)32)12-10-25(8-6-23)15-20(29)30/h2-4,9,11,33H,5-8,10,12-16H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b11-9-
• InChIKey: QQDRUONLYDNBQG-LUAWRHEFSA-N
• XLogP: 0.15
• TPSA: 145.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?

The IUPAC name of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid (CID 162768463) is 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid is Cc1cccc(CN2CCN(CC(=O)O)/C=C\N(CC(=O)O)CCN(CC(=O)O)CC2)c1O.

What is the InChIKey of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?

The InChIKey is QQDRUONLYDNBQG-LUAWRHEFSA-N. The full InChI is InChI=1S/C22H32N4O7/c1-17-3-2-4-18(22(17)33)13-23-5-7-24(14-19(27)28)9-11-26(16-21(31)32)12-10-25(8-6-23)15-20(29)30/h2-4,9,11,33H,5-8,10,12-16H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b11-9-.

What are the key properties of 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?

2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid has a molecular weight of 464.52 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid is sourced from PubChem (CID 162768463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).