2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H59N7O11 — CID 11535329

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCOCCOCCN(Cc3ccc4ccccc4n3)CCOCCOCC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H59N7O11/c46-35(28-40-7-9-41(29-36(47)48)11-13-43(31-38(51)52)14-12-42(10-8-40)30-37(49)50)45-17-21-55-25-23-53-19-15-44(16-20-54-24-26-56-22-18-45)27-33-6-5-32-3-1-2-4-34(32)39-33/h1-6H,7-31H2,(H,47,48)(H,49,50)(H,51,52)
InChIKeyVVKHHUNJHIJIFZ-UHFFFAOYSA-N
MW789.93 g/mol
LogP-0.58
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 11535329) has the molecular formula C38H59N7O11 and a molecular weight of 789.93 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID11535329
Molecular FormulaC38H59N7O11
Molecular Weight789.93 g/mol
Exact Mass789.43
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCOCCOCCN(Cc3ccc4ccccc4n3)CCOCCOCC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H59N7O11/c46-35(28-40-7-9-41(29-36(47)48)11-13-43(31-38(51)52)14-12-42(10-8-40)30-37(49)50)45-17-21-55-25-23-53-19-15-44(16-20-54-24-26-56-22-18-45)27-33-6-5-32-3-1-2-4-34(32)39-33/h1-6H,7-31H2,(H,47,48)(H,49,50)(H,51,52)
InChIKeyVVKHHUNJHIJIFZ-UHFFFAOYSA-N
XLogP-0.58
TPSA198.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-morpholin-4-yl-2-[4-[(4-phenylquinazolin-2-yl)methyl]piperazin-1-yl]ethanone
CID 37269145
2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71491951
2-[4-[2-oxo-2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 4310270
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
1-morpholin-4-yl-2-[4-[(2-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 17445200
2-[3-oxo-9-(quinolin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70775919
2-(11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinolin-3-yl)-1-morpholin-4-ylethanone
CID 158645776
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
1-morpholin-4-yl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 47014088
2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 56827835
2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline
CID 63386827
2-morpholin-4-yl-1-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 29484382

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 11535329) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCOCCOCCN(Cc3ccc4ccccc4n3)CCOCCOCC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VVKHHUNJHIJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N7O11/c46-35(28-40-7-9-41(29-36(47)48)11-13-43(31-38(51)52)14-12-42(10-8-40)30-37(49)50)45-17-21-55-25-23-53-19-15-44(16-20-54-24-26-56-22-18-45)27-33-6-5-32-3-1-2-4-34(32)39-33/h1-6H,7-31H2,(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 789.93 g/mol, XLogP of -0.58, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 11535329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).