3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C30H27ClN2O7 — CID 170882520

IUPAC3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc2nc(Cl)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2c(OC)c1OC
InChIInChI=1S/C30H27ClN2O7/c1-37-25-14-23-21(26(38-2)27(25)39-3)12-16(28(31)32-23)13-24(29(34)35)33-30(36)40-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-12,14,22,24H,13,15H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyIIAUKUJDTDSNHT-UHFFFAOYSA-N
MW563.01 g/mol
LogP5.45
Rot. Bonds9

About 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882520) has the molecular formula C30H27ClN2O7 and a molecular weight of 563.01 g/mol. Its IUPAC name is 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882520
Molecular FormulaC30H27ClN2O7
Molecular Weight563.01 g/mol
Exact Mass562.15
IUPAC Name3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc2nc(Cl)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2c(OC)c1OC
InChIInChI=1S/C30H27ClN2O7/c1-37-25-14-23-21(26(38-2)27(25)39-3)12-16(28(31)32-23)13-24(29(34)35)33-30(36)40-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-12,14,22,24H,13,15H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyIIAUKUJDTDSNHT-UHFFFAOYSA-N
XLogP5.45
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882353
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881858
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882815

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882520) is 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc2nc(Cl)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2c(OC)c1OC.
What is the InChIKey of 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is IIAUKUJDTDSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O7/c1-37-25-14-23-21(26(38-2)27(25)39-3)12-16(28(31)32-23)13-24(29(34)35)33-30(36)40-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-12,14,22,24H,13,15H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 563.01 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).