N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide

C30H34N4O5 — CID 122180023

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)C[C@H](C)O1
InChIInChI=1S/C30H34N4O5/c1-19-16-34(17-20(2)38-19)23-12-25(30(35)33-15-24-18-37-26-5-3-4-6-27(26)39-24)29(32-14-23)31-13-21-7-8-22-9-10-36-28(22)11-21/h3-8,11-12,14,19-20,24H,9-10,13,15-18H2,1-2H3,(H,31,32)(H,33,35)/t19-,20+,24-/m0/s1
InChIKeyOEUQIBVXXPHYPJ-ROKPMTFOSA-N
MW530.63 g/mol
LogP3.81
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide (PubChem CID 122180023) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide
PubChem CID122180023
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)C[C@H](C)O1
InChIInChI=1S/C30H34N4O5/c1-19-16-34(17-20(2)38-19)23-12-25(30(35)33-15-24-18-37-26-5-3-4-6-27(26)39-24)29(32-14-23)31-13-21-7-8-22-9-10-36-28(22)11-21/h3-8,11-12,14,19-20,24H,9-10,13,15-18H2,1-2H3,(H,31,32)(H,33,35)/t19-,20+,24-/m0/s1
InChIKeyOEUQIBVXXPHYPJ-ROKPMTFOSA-N
XLogP3.81
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide (CID 122180023) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)C[C@H](C)O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide?
The InChIKey is OEUQIBVXXPHYPJ-ROKPMTFOSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-19-16-34(17-20(2)38-19)23-12-25(30(35)33-15-24-18-37-26-5-3-4-6-27(26)39-24)29(32-14-23)31-13-21-7-8-22-9-10-36-28(22)11-21/h3-8,11-12,14,19-20,24H,9-10,13,15-18H2,1-2H3,(H,31,32)(H,33,35)/t19-,20+,24-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 122180023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).