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

C25H22ClN3O4 — CID 22430185

IUPACN-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C1C(C(=O)Nc3ccc(Cl)cn3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C25H22ClN3O4/c1-32-19-11-14-9-10-29-23(18(14)12-20(19)33-2)22(16-5-3-4-6-17(16)25(29)31)24(30)28-21-8-7-15(26)13-27-21/h3-8,11-13,22-23H,9-10H2,1-2H3,(H,27,28,30)
InChIKeyRNCFUKYGAOETLG-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.23
Rot. Bonds4

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

N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 22430185) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID22430185
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC NameN-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C1C(C(=O)Nc3ccc(Cl)cn3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C25H22ClN3O4/c1-32-19-11-14-9-10-29-23(18(14)12-20(19)33-2)22(16-5-3-4-6-17(16)25(29)31)24(30)28-21-8-7-15(26)13-27-21/h3-8,11-13,22-23H,9-10H2,1-2H3,(H,27,28,30)
InChIKeyRNCFUKYGAOETLG-UHFFFAOYSA-N
XLogP4.23
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 22430185) is N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)C1C(C(=O)Nc3ccc(Cl)cn3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is RNCFUKYGAOETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-32-19-11-14-9-10-29-23(18(14)12-20(19)33-2)22(16-5-3-4-6-17(16)25(29)31)24(30)28-21-8-7-15(26)13-27-21/h3-8,11-13,22-23H,9-10H2,1-2H3,(H,27,28,30).
What are the key properties of N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 463.92 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 22430185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).