3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide

C28H23N3O2 — CID 135398432

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide
SMILESO=C(CCN1CCc2ccccc2C1)Nc1cccc2c1C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C28H23N3O2/c32-24(13-16-31-15-12-18-5-1-2-6-20(18)17-31)30-23-10-4-8-21-26(23)28(33)22-9-3-7-19-11-14-29-27(21)25(19)22/h1-11,14H,12-13,15-17H2,(H,30,32)
InChIKeyKBRZKAWFGZBGLC-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.83
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide (PubChem CID 135398432) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide
PubChem CID135398432
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide
SMILESO=C(CCN1CCc2ccccc2C1)Nc1cccc2c1C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C28H23N3O2/c32-24(13-16-31-15-12-18-5-1-2-6-20(18)17-31)30-23-10-4-8-21-26(23)28(33)22-9-3-7-19-11-14-29-27(21)25(19)22/h1-11,14H,12-13,15-17H2,(H,30,32)
InChIKeyKBRZKAWFGZBGLC-UHFFFAOYSA-N
XLogP4.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide (CID 135398432) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide is O=C(CCN1CCc2ccccc2C1)Nc1cccc2c1C(=O)c1cccc3ccnc-2c13.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide?
The InChIKey is KBRZKAWFGZBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c32-24(13-16-31-15-12-18-5-1-2-6-20(18)17-31)30-23-10-4-8-21-26(23)28(33)22-9-3-7-19-11-14-29-27(21)25(19)22/h1-11,14H,12-13,15-17H2,(H,30,32).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide has a molecular weight of 433.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide is sourced from PubChem (CID 135398432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).