5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde

C22H20ClNO5 — CID 7079206

IUPAC5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
SMILESCOc1c2c(cc3c1[C@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2
InChIInChI=1S/C22H20ClNO5/c1-24-8-7-14-11-19-21(29-13-28-19)22(26-2)20(14)17(24)4-3-9-27-18-6-5-16(23)10-15(18)12-25/h5-6,10-12,17H,7-9,13H2,1-2H3/t17-/m0/s1
InChIKeyNXCVLNOBTPIZBZ-KRWDZBQOSA-N
MW413.86 g/mol
LogP3.50
Rot. Bonds4

About 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde

5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde (PubChem CID 7079206) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
PubChem CID7079206
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
SMILESCOc1c2c(cc3c1[C@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2
InChIInChI=1S/C22H20ClNO5/c1-24-8-7-14-11-19-21(29-13-28-19)22(26-2)20(14)17(24)4-3-9-27-18-6-5-16(23)10-15(18)12-25/h5-6,10-12,17H,7-9,13H2,1-2H3/t17-/m0/s1
InChIKeyNXCVLNOBTPIZBZ-KRWDZBQOSA-N
XLogP3.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde with MolForge

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Related Compounds

5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 52993787
5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 131664591
4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573704
5-[2-(2-chlorophenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 132549318
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573705
(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573785
3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde
CID 40854920
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine
CID 163129247
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]phenyl]-N-oxidohydroxylamine
CID 163181090
N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide
CID 163129244
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde (CID 7079206) is 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde is COc1c2c(cc3c1[C@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2.
What is the InChIKey of 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde?
The InChIKey is NXCVLNOBTPIZBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-24-8-7-14-11-19-21(29-13-28-19)22(26-2)20(14)17(24)4-3-9-27-18-6-5-16(23)10-15(18)12-25/h5-6,10-12,17H,7-9,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde?
5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde has a molecular weight of 413.86 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde is sourced from PubChem (CID 7079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).