7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride

C22H23ClN2O5 — CID 70116904

IUPAC7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
SMILESCOc1c(-c2cc3c(o2)CCCC3N)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.Cl
InChIInChI=1S/C22H22N2O5.ClH/c1-28-21-18(17-8-12-15(23)3-2-4-16(12)29-17)11(10-5-6-10)7-13-19(21)24-9-14(20(13)25)22(26)27;/h7-10,15H,2-6,23H2,1H3,(H,24,25)(H,26,27);1H
InChIKeyBOJJEZGEQKVCNH-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.13
Rot. Bonds4

About 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride

7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride (PubChem CID 70116904) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
PubChem CID70116904
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
SMILESCOc1c(-c2cc3c(o2)CCCC3N)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.Cl
InChIInChI=1S/C22H22N2O5.ClH/c1-28-21-18(17-8-12-15(23)3-2-4-16(12)29-17)11(10-5-6-10)7-13-19(21)24-9-14(20(13)25)22(26)27;/h7-10,15H,2-6,23H2,1H3,(H,24,25)(H,26,27);1H
InChIKeyBOJJEZGEQKVCNH-UHFFFAOYSA-N
XLogP4.13
TPSA118.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride (CID 70116904) is 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride is COc1c(-c2cc3c(o2)CCCC3N)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.Cl.
What is the InChIKey of 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The InChIKey is BOJJEZGEQKVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5.ClH/c1-28-21-18(17-8-12-15(23)3-2-4-16(12)29-17)11(10-5-6-10)7-13-19(21)24-9-14(20(13)25)22(26)27;/h7-10,15H,2-6,23H2,1H3,(H,24,25)(H,26,27);1H.
What are the key properties of 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70116904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).