N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide

C25H25N3O4S — CID 171353935

IUPACN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(NC(=O)c3cccnc3)sc3c1CCC3)CC2
InChIInChI=1S/C25H25N3O4S/c1-31-19-11-15-8-10-28(14-17(15)12-20(19)32-2)25(30)22-18-6-3-7-21(18)33-24(22)27-23(29)16-5-4-9-26-13-16/h4-5,9,11-13H,3,6-8,10,14H2,1-2H3,(H,27,29)
InChIKeyRGASVXQHISTVMF-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.10
Rot. Bonds5

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide (PubChem CID 171353935) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide
PubChem CID171353935
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(NC(=O)c3cccnc3)sc3c1CCC3)CC2
InChIInChI=1S/C25H25N3O4S/c1-31-19-11-15-8-10-28(14-17(15)12-20(19)32-2)25(30)22-18-6-3-7-21(18)33-24(22)27-23(29)16-5-4-9-26-13-16/h4-5,9,11-13H,3,6-8,10,14H2,1-2H3,(H,27,29)
InChIKeyRGASVXQHISTVMF-UHFFFAOYSA-N
XLogP4.10
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide (CID 171353935) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)c1c(NC(=O)c3cccnc3)sc3c1CCC3)CC2.
What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is RGASVXQHISTVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-31-19-11-15-8-10-28(14-17(15)12-20(19)32-2)25(30)22-18-6-3-7-21(18)33-24(22)27-23(29)16-5-4-9-26-13-16/h4-5,9,11-13H,3,6-8,10,14H2,1-2H3,(H,27,29).
What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide?
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171353935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).