N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide

C25H25N3O2S — CID 12005225

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1
InChIInChI=1S/C25H25N3O2S/c1-30-21-8-7-18-13-20-14-23(31-25(20)27-22(18)15-21)24(29)26-10-4-11-28-12-9-17-5-2-3-6-19(17)16-28/h2-3,5-8,13-15H,4,9-12,16H2,1H3,(H,26,29)
InChIKeyLCIDRWKZDUPVQB-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.64
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide (PubChem CID 12005225) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
PubChem CID12005225
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1
InChIInChI=1S/C25H25N3O2S/c1-30-21-8-7-18-13-20-14-23(31-25(20)27-22(18)15-21)24(29)26-10-4-11-28-12-9-17-5-2-3-6-19(17)16-28/h2-3,5-8,13-15H,4,9-12,16H2,1H3,(H,26,29)
InChIKeyLCIDRWKZDUPVQB-UHFFFAOYSA-N
XLogP4.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
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 N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide (CID 12005225) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide is COc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is LCIDRWKZDUPVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-30-21-8-7-18-13-20-14-23(31-25(20)27-22(18)15-21)24(29)26-10-4-11-28-12-9-17-5-2-3-6-19(17)16-28/h2-3,5-8,13-15H,4,9-12,16H2,1H3,(H,26,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 12005225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).