3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene

C30H38N2O3 — CID 159631902

IUPAC3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene
SMILESCO.O=CN1CCc2ccccc2C1.O=CNCCc1ccccc1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C10H11NO.C10H12.C9H11NO.CH4O/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-2-6-10-8-4-3-7-9(10)5-1;11-8-10-7-6-9-4-2-1-3-5-9;1-2/h1-4,8H,5-7H2;1-2,5-6H,3-4,7-8H2;1-5,8H,6-7H2,(H,10,11);2H,1H3
InChIKeyMPFRDYUFJHPXNS-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.35
Rot. Bonds5

About 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene

3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene (PubChem CID 159631902) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene
PubChem CID159631902
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene
SMILESCO.O=CN1CCc2ccccc2C1.O=CNCCc1ccccc1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C10H11NO.C10H12.C9H11NO.CH4O/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-2-6-10-8-4-3-7-9(10)5-1;11-8-10-7-6-9-4-2-1-3-5-9;1-2/h1-4,8H,5-7H2;1-2,5-6H,3-4,7-8H2;1-5,8H,6-7H2,(H,10,11);2H,1H3
InChIKeyMPFRDYUFJHPXNS-UHFFFAOYSA-N
XLogP4.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene (CID 159631902) is 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene is CO.O=CN1CCc2ccccc2C1.O=CNCCc1ccccc1.c1ccc2c(c1)CCCC2.
What is the InChIKey of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene?
The InChIKey is MPFRDYUFJHPXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H12.C9H11NO.CH4O/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-2-6-10-8-4-3-7-9(10)5-1;11-8-10-7-6-9-4-2-1-3-5-9;1-2/h1-4,8H,5-7H2;1-2,5-6H,3-4,7-8H2;1-5,8H,6-7H2,(H,10,11);2H,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene?
3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene has a molecular weight of 474.65 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).