2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C41H55N7O8 — CID 177034282

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccnc2ccc(/C=C/c3ccc(OCCCN4CCN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4)cc3)cc12
InChIInChI=1S/C41H55N7O8/c1-32-11-12-42-37-10-7-34(27-36(32)37)4-3-33-5-8-35(9-6-33)56-26-2-13-43-22-24-48(25-23-43)38(49)28-44-14-16-45(29-39(50)51)18-20-47(31-41(54)55)21-19-46(17-15-44)30-40(52)53/h3-12,27H,2,13-26,28-31H2,1H3,(H,50,51)(H,52,53)(H,54,55)/b4-3+
InChIKeyFKEBEPAJWRKSKF-ONEGZZNKSA-N
MW773.93 g/mol
LogP2.10
Rot. Bonds15

About 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177034282) has the molecular formula C41H55N7O8 and a molecular weight of 773.93 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID177034282
Molecular FormulaC41H55N7O8
Molecular Weight773.93 g/mol
Exact Mass773.41
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccnc2ccc(/C=C/c3ccc(OCCCN4CCN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4)cc3)cc12
InChIInChI=1S/C41H55N7O8/c1-32-11-12-42-37-10-7-34(27-36(32)37)4-3-33-5-8-35(9-6-33)56-26-2-13-43-22-24-48(25-23-43)38(49)28-44-14-16-45(29-39(50)51)18-20-47(31-41(54)55)21-19-46(17-15-44)30-40(52)53/h3-12,27H,2,13-26,28-31H2,1H3,(H,50,51)(H,52,53)(H,54,55)/b4-3+
InChIKeyFKEBEPAJWRKSKF-ONEGZZNKSA-N
XLogP2.10
TPSA170.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
CID 168724013
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 169450156
6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 139406838
6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
CID 165399853
N,4-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]quinoline-6-carboxamide
CID 154757536
phenyl-[4-(3-quinolin-6-yloxypropyl)piperazin-1-yl]methanone
CID 45272100
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176864138
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
2-[4-[5-(4-formylphenoxy)pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 87732200

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177034282) is 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccnc2ccc(/C=C/c3ccc(OCCCN4CCN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4)cc3)cc12.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is FKEBEPAJWRKSKF-ONEGZZNKSA-N. The full InChI is InChI=1S/C41H55N7O8/c1-32-11-12-42-37-10-7-34(27-36(32)37)4-3-33-5-8-35(9-6-33)56-26-2-13-43-22-24-48(25-23-43)38(49)28-44-14-16-45(29-39(50)51)18-20-47(31-41(54)55)21-19-46(17-15-44)30-40(52)53/h3-12,27H,2,13-26,28-31H2,1H3,(H,50,51)(H,52,53)(H,54,55)/b4-3+.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 773.93 g/mol, XLogP of 2.10, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177034282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).