N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide

C30H31N5O4 — CID 122180017

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCCCn1cc(-c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIInChI=1S/C30H31N5O4/c1-2-10-35-18-23(16-34-35)22-13-25(30(36)33-17-24-19-38-26-5-3-4-6-27(26)39-24)29(32-15-22)31-14-20-7-8-21-9-11-37-28(21)12-20/h3-8,12-13,15-16,18,24H,2,9-11,14,17,19H2,1H3,(H,31,32)(H,33,36)
InChIKeyVKOVVORYWOMNDQ-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.47
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 122180017) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID122180017
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCCCn1cc(-c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIInChI=1S/C30H31N5O4/c1-2-10-35-18-23(16-34-35)22-13-25(30(36)33-17-24-19-38-26-5-3-4-6-27(26)39-24)29(32-15-22)31-14-20-7-8-21-9-11-37-28(21)12-20/h3-8,12-13,15-16,18,24H,2,9-11,14,17,19H2,1H3,(H,31,32)(H,33,36)
InChIKeyVKOVVORYWOMNDQ-UHFFFAOYSA-N
XLogP4.47
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide (CID 122180017) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide is CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NCC3COc4ccccc4O3)c2)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is VKOVVORYWOMNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-2-10-35-18-23(16-34-35)22-13-25(30(36)33-17-24-19-38-26-5-3-4-6-27(26)39-24)29(32-15-22)31-14-20-7-8-21-9-11-37-28(21)12-20/h3-8,12-13,15-16,18,24H,2,9-11,14,17,19H2,1H3,(H,31,32)(H,33,36).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 122180017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).