(5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

C27H37ClN2O4 — CID 71523986

IUPAC(5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C27H36N2O4.ClH/c1-32-24-16-19-15-18(27(31)21(19)17-25(24)33-2)9-6-4-3-5-7-14-28-22-10-8-11-23-20(22)12-13-26(30)29-23;/h12-13,16-18,22,28H,3-11,14-15H2,1-2H3,(H,29,30);1H/t18?,22-;/m0./s1
InChIKeyGZXWKWCEVCKVSP-KJIPLLCSSA-N
MW489.06 g/mol
LogP5.18
Rot. Bonds11

About (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

(5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (PubChem CID 71523986) has the molecular formula C27H37ClN2O4 and a molecular weight of 489.06 g/mol. Its IUPAC name is (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name(5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
PubChem CID71523986
Molecular FormulaC27H37ClN2O4
Molecular Weight489.06 g/mol
Exact Mass488.24
IUPAC Name(5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C27H36N2O4.ClH/c1-32-24-16-19-15-18(27(31)21(19)17-25(24)33-2)9-6-4-3-5-7-14-28-22-10-8-11-23-20(22)12-13-26(30)29-23;/h12-13,16-18,22,28H,3-11,14-15H2,1-2H3,(H,29,30);1H/t18?,22-;/m0./s1
InChIKeyGZXWKWCEVCKVSP-KJIPLLCSSA-N
XLogP5.18
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (CID 71523986) is (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl.
What is the InChIKey of (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is GZXWKWCEVCKVSP-KJIPLLCSSA-N. The full InChI is InChI=1S/C27H36N2O4.ClH/c1-32-24-16-19-15-18(27(31)21(19)17-25(24)33-2)9-6-4-3-5-7-14-28-22-10-8-11-23-20(22)12-13-26(30)29-23;/h12-13,16-18,22,28H,3-11,14-15H2,1-2H3,(H,29,30);1H/t18?,22-;/m0./s1.
What are the key properties of (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
(5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 489.06 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[7-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)heptylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 71523986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).