(5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

C29H41ClN2O4 — CID 71523990

IUPAC(5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-34-26-18-21-17-20(29(33)23(21)19-27(26)35-2)11-8-6-4-3-5-7-9-16-30-24-12-10-13-25-22(24)14-15-28(32)31-25;/h14-15,18-20,24,30H,3-13,16-17H2,1-2H3,(H,31,32);1H/t20?,24-;/m0./s1
InChIKeyBIYMSSSOIDZZFF-ZAXUKBGBSA-N
MW517.11 g/mol
LogP5.96
Rot. Bonds13

About (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

(5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (PubChem CID 71523990) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name(5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
PubChem CID71523990
Molecular FormulaC29H41ClN2O4
Molecular Weight517.11 g/mol
Exact Mass516.28
IUPAC Name(5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-34-26-18-21-17-20(29(33)23(21)19-27(26)35-2)11-8-6-4-3-5-7-9-16-30-24-12-10-13-25-22(24)14-15-28(32)31-25;/h14-15,18-20,24,30H,3-13,16-17H2,1-2H3,(H,31,32);1H/t20?,24-;/m0./s1
InChIKeyBIYMSSSOIDZZFF-ZAXUKBGBSA-N
XLogP5.96
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 55.96
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-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (CID 71523990) is (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CCCCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl.
What is the InChIKey of (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is BIYMSSSOIDZZFF-ZAXUKBGBSA-N. The full InChI is InChI=1S/C29H40N2O4.ClH/c1-34-26-18-21-17-20(29(33)23(21)19-27(26)35-2)11-8-6-4-3-5-7-9-16-30-24-12-10-13-25-22(24)14-15-28(32)31-25;/h14-15,18-20,24,30H,3-13,16-17H2,1-2H3,(H,31,32);1H/t20?,24-;/m0./s1.
What are the key properties of (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
(5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 517.11 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[9-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 71523990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).