N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide

C27H29N3O4S — CID 171358394

IUPACN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(NC(=O)c3cccnc3)sc3c1CCCCC3)CC2
InChIInChI=1S/C27H29N3O4S/c1-33-21-13-17-10-12-30(16-19(17)14-22(21)34-2)27(32)24-20-8-4-3-5-9-23(20)35-26(24)29-25(31)18-7-6-11-28-15-18/h6-7,11,13-15H,3-5,8-10,12,16H2,1-2H3,(H,29,31)
InChIKeyVAANVJIOOUEZFS-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.88
Rot. Bonds5

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide (PubChem CID 171358394) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
PubChem CID171358394
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(NC(=O)c3cccnc3)sc3c1CCCCC3)CC2
InChIInChI=1S/C27H29N3O4S/c1-33-21-13-17-10-12-30(16-19(17)14-22(21)34-2)27(32)24-20-8-4-3-5-9-23(20)35-26(24)29-25(31)18-7-6-11-28-15-18/h6-7,11,13-15H,3-5,8-10,12,16H2,1-2H3,(H,29,31)
InChIKeyVAANVJIOOUEZFS-UHFFFAOYSA-N
XLogP4.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide with MolForge

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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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide (CID 171358394) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)c1c(NC(=O)c3cccnc3)sc3c1CCCCC3)CC2.
What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is VAANVJIOOUEZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-33-21-13-17-10-12-30(16-19(17)14-22(21)34-2)27(32)24-20-8-4-3-5-9-23(20)35-26(24)29-25(31)18-7-6-11-28-15-18/h6-7,11,13-15H,3-5,8-10,12,16H2,1-2H3,(H,29,31).
What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 4.88, 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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171358394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).