N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

C27H27N3O4S — CID 42213984

IUPACN-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1csc3c1CCCC3)C2
InChIInChI=1S/C27H27N3O4S/c1-16-21(12-29-26(31)17-6-7-23-24(10-17)34-15-33-23)19-8-9-30(13-18(19)11-28-16)27(32)22-14-35-25-5-3-2-4-20(22)25/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3,(H,29,31)
InChIKeyRDYDGGJHJWBDMR-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.19
Rot. Bonds4

About N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42213984) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42213984
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1csc3c1CCCC3)C2
InChIInChI=1S/C27H27N3O4S/c1-16-21(12-29-26(31)17-6-7-23-24(10-17)34-15-33-23)19-8-9-30(13-18(19)11-28-16)27(32)22-14-35-25-5-3-2-4-20(22)25/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3,(H,29,31)
InChIKeyRDYDGGJHJWBDMR-UHFFFAOYSA-N
XLogP4.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 42213984) is N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1csc3c1CCCC3)C2.
What is the InChIKey of N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RDYDGGJHJWBDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-16-21(12-29-26(31)17-6-7-23-24(10-17)34-15-33-23)19-8-9-30(13-18(19)11-28-16)27(32)22-14-35-25-5-3-2-4-20(22)25/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3,(H,29,31).
What are the key properties of N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42213984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).