(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide

C34H44N6O5 — CID 126483136

IUPAC(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1
InChIInChI=1S/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/t34-/m1/s1
InChIKeyOMRNALVBPNPCDM-UUWRZZSWSA-N
MW616.76 g/mol
LogP3.25
Rot. Bonds8

About (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide

(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 126483136) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID126483136
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC Name(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1
InChIInChI=1S/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/t34-/m1/s1
InChIKeyOMRNALVBPNPCDM-UUWRZZSWSA-N
XLogP3.25
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 126483136) is (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide is CCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1.
What is the InChIKey of (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is OMRNALVBPNPCDM-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/t34-/m1/s1.
What are the key properties of (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 616.76 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126483136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).