N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide

C23H26N4O4 — CID 166200662

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(C)c1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C23H26N4O4/c1-25(2)17-9-7-16(8-10-17)13-26(14-18-5-4-12-31-18)20(28)15-27-22(29)19-6-3-11-24-21(19)23(27)30/h3,6-11,18H,4-5,12-15H2,1-2H3
InChIKeyWZJWGYYYJAUYEX-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.95
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 166200662) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID166200662
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(C)c1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C23H26N4O4/c1-25(2)17-9-7-16(8-10-17)13-26(14-18-5-4-12-31-18)20(28)15-27-22(29)19-6-3-11-24-21(19)23(27)30/h3,6-11,18H,4-5,12-15H2,1-2H3
InChIKeyWZJWGYYYJAUYEX-UHFFFAOYSA-N
XLogP1.95
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202301
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202300
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55602824
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55900273
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25408723
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 75866466
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40841722
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 9153527

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 166200662) is N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide is CN(C)c1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WZJWGYYYJAUYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25(2)17-9-7-16(8-10-17)13-26(14-18-5-4-12-31-18)20(28)15-27-22(29)19-6-3-11-24-21(19)23(27)30/h3,6-11,18H,4-5,12-15H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 166200662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).