2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid

C44H42N4O8 — CID 166026328

IUPAC2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N3CC(C(=O)Nc4ccc(N(C)CC(=O)O)c(OCCOc5ccccc5N(C)C)c4)C3)ccc1C=2c1ccccc1C(=O)O
InChIInChI=1S/C44H42N4O8/c1-27-13-16-33-38(21-27)56-39-23-30(15-17-34(39)42(33)31-9-5-6-10-32(31)44(52)53)48-24-28(25-48)43(51)45-29-14-18-36(47(4)26-41(49)50)40(22-29)55-20-19-54-37-12-8-7-11-35(37)46(2)3/h5-18,21-23,28H,1,19-20,24-26H2,2-4H3,(H,45,51)(H,49,50)(H,52,53)
InChIKeyPANWPGDRSPQGCQ-UHFFFAOYSA-N
MW754.84 g/mol
LogP5.27
Rot. Bonds14

About 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid

2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid (PubChem CID 166026328) has the molecular formula C44H42N4O8 and a molecular weight of 754.84 g/mol. Its IUPAC name is 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid
PubChem CID166026328
Molecular FormulaC44H42N4O8
Molecular Weight754.84 g/mol
Exact Mass754.30
IUPAC Name2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N3CC(C(=O)Nc4ccc(N(C)CC(=O)O)c(OCCOc5ccccc5N(C)C)c4)C3)ccc1C=2c1ccccc1C(=O)O
InChIInChI=1S/C44H42N4O8/c1-27-13-16-33-38(21-27)56-39-23-30(15-17-34(39)42(33)31-9-5-6-10-32(31)44(52)53)48-24-28(25-48)43(51)45-29-14-18-36(47(4)26-41(49)50)40(22-29)55-20-19-54-37-12-8-7-11-35(37)46(2)3/h5-18,21-23,28H,1,19-20,24-26H2,2-4H3,(H,45,51)(H,49,50)(H,52,53)
InChIKeyPANWPGDRSPQGCQ-UHFFFAOYSA-N
XLogP5.27
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate
CID 156625861
2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197130
methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 174039684
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-[carboxymethyl(methyl)amino]phenoxy]ethoxy]phenyl]-methylcarbamoyl]benzoic acid;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]anilino]methyl]-3-methylbenzoate;2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate;heptakis(carbon dioxide);methyl 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-methylcarbamoyl]benzoate
CID 167570441
2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
CID 166026334
[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium
CID 58787865
2-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid
CID 69315923
CID 131879696
CID 131879696
methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate
CID 126598700
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
CID 164947219

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid (CID 166026328) is 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid is C=c1ccc2c(c1)Oc1cc(N3CC(C(=O)Nc4ccc(N(C)CC(=O)O)c(OCCOc5ccccc5N(C)C)c4)C3)ccc1C=2c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid?
The InChIKey is PANWPGDRSPQGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O8/c1-27-13-16-33-38(21-27)56-39-23-30(15-17-34(39)42(33)31-9-5-6-10-32(31)44(52)53)48-24-28(25-48)43(51)45-29-14-18-36(47(4)26-41(49)50)40(22-29)55-20-19-54-37-12-8-7-11-35(37)46(2)3/h5-18,21-23,28H,1,19-20,24-26H2,2-4H3,(H,45,51)(H,49,50)(H,52,53).
What are the key properties of 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid?
2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid has a molecular weight of 754.84 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid is sourced from PubChem (CID 166026328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).