2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C27H33N3O5 — CID 122174788

IUPAC2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C1C(C(=O)NCCCN3CCOCC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C27H33N3O5/c1-33-22-16-18-8-11-30-25(21(18)17-23(22)34-2)24(19-6-3-4-7-20(19)27(30)32)26(31)28-9-5-10-29-12-14-35-15-13-29/h3-4,6-7,16-17,24-25H,5,8-15H2,1-2H3,(H,28,31)
InChIKeyUEWSVBMQNPRLEV-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.38
Rot. Bonds7

About 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 122174788) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID122174788
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C1C(C(=O)NCCCN3CCOCC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C27H33N3O5/c1-33-22-16-18-8-11-30-25(21(18)17-23(22)34-2)24(19-6-3-4-7-20(19)27(30)32)26(31)28-9-5-10-29-12-14-35-15-13-29/h3-4,6-7,16-17,24-25H,5,8-15H2,1-2H3,(H,28,31)
InChIKeyUEWSVBMQNPRLEV-UHFFFAOYSA-N
XLogP2.38
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430994
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248441
(13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853937
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22334509
(13S,13aR)-N-[3-(N-ethylanilino)propyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 99754862
N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5064221
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5322890
2,3-dimethoxy-N-[2-(3-methylphenyl)ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430186
2,3-dimethoxy-N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15998768
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92906635
(13S,13aS)-2,3-diethoxy-8-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656480

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 122174788) is 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)C1C(C(=O)NCCCN3CCOCC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is UEWSVBMQNPRLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-33-22-16-18-8-11-30-25(21(18)17-23(22)34-2)24(19-6-3-4-7-20(19)27(30)32)26(31)28-9-5-10-29-12-14-35-15-13-29/h3-4,6-7,16-17,24-25H,5,8-15H2,1-2H3,(H,28,31).
What are the key properties of 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 122174788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).