2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid

C22H29N5O5 — CID 162768440

IUPAC2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(Cc2ccc3cccc(O)c3n2)CCN(CC(=O)O)CCNCC1
InChIInChI=1S/C22H29N5O5/c28-19-3-1-2-17-4-5-18(24-22(17)19)14-27-12-10-25(15-20(29)30)8-6-23-7-9-26(11-13-27)16-21(31)32/h1-5,10,12,23,28H,6-9,11,13-16H2,(H,29,30)(H,31,32)/b12-10-
InChIKeyUQHPBBJVJMKWQY-BENRWUELSA-N
MW443.50 g/mol
LogP0.59
Rot. Bonds6

About 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid

2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid (PubChem CID 162768440) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
PubChem CID162768440
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(Cc2ccc3cccc(O)c3n2)CCN(CC(=O)O)CCNCC1
InChIInChI=1S/C22H29N5O5/c28-19-3-1-2-17-4-5-18(24-22(17)19)14-27-12-10-25(15-20(29)30)8-6-23-7-9-26(11-13-27)16-21(31)32/h1-5,10,12,23,28H,6-9,11,13-16H2,(H,29,30)(H,31,32)/b12-10-
InChIKeyUQHPBBJVJMKWQY-BENRWUELSA-N
XLogP0.59
TPSA129.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
The IUPAC name of 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid (CID 162768440) is 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid is O=C(O)CN1/C=C\N(Cc2ccc3cccc(O)c3n2)CCN(CC(=O)O)CCNCC1.
What is the InChIKey of 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
The InChIKey is UQHPBBJVJMKWQY-BENRWUELSA-N. The full InChI is InChI=1S/C22H29N5O5/c28-19-3-1-2-17-4-5-18(24-22(17)19)14-27-12-10-25(15-20(29)30)8-6-23-7-9-26(11-13-27)16-21(31)32/h1-5,10,12,23,28H,6-9,11,13-16H2,(H,29,30)(H,31,32)/b12-10-.
What are the key properties of 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid?
2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid is sourced from PubChem (CID 162768440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).