[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone

C20H25N3O4 — CID 118787003

IUPAC[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone
SMILESCOc1cc(C(=O)N2Cc3cnc(C)cc3C2)cc(OC)c1OCCCN
InChIInChI=1S/C20H25N3O4/c1-13-7-15-11-23(12-16(15)10-22-13)20(24)14-8-17(25-2)19(18(9-14)26-3)27-6-4-5-21/h7-10H,4-6,11-12,21H2,1-3H3
InChIKeyUHEXZVXVHIIFJW-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.29
Rot. Bonds7

About [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone

[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone (PubChem CID 118787003) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone
PubChem CID118787003
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone
SMILESCOc1cc(C(=O)N2Cc3cnc(C)cc3C2)cc(OC)c1OCCCN
InChIInChI=1S/C20H25N3O4/c1-13-7-15-11-23(12-16(15)10-22-13)20(24)14-8-17(25-2)19(18(9-14)26-3)27-6-4-5-21/h7-10H,4-6,11-12,21H2,1-3H3
InChIKeyUHEXZVXVHIIFJW-UHFFFAOYSA-N
XLogP2.29
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 118795693
(4-hydroxy-3-methylphenyl)-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone
CID 154819404
2-hydroxy-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 155502159
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179047
acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 154904816
1,6-dimethyl-3-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyridin-2-one
CID 146040132
ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate
CID 44597626
1-(8-methoxy-3-methylisoquinolin-6-yl)propan-1-one
CID 169409378
3,4,5-tris(3-aminopropoxy)benzamide
CID 69015345
4-(3-aminopropoxy)-3,5-dimethoxy-N-[(3R)-oxolan-3-yl]benzamide
CID 125164781
4-butoxy-3,5-dimethoxybenzamide
CID 3027029

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone?
The IUPAC name of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone (CID 118787003) is [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone is COc1cc(C(=O)N2Cc3cnc(C)cc3C2)cc(OC)c1OCCCN.
What is the InChIKey of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone?
The InChIKey is UHEXZVXVHIIFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-7-15-11-23(12-16(15)10-22-13)20(24)14-8-17(25-2)19(18(9-14)26-3)27-6-4-5-21/h7-10H,4-6,11-12,21H2,1-3H3.
What are the key properties of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone?
[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone has a molecular weight of 371.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone is sourced from PubChem (CID 118787003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).