4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile

C20H21N5O2 — CID 175996111

IUPAC4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile
SMILESCOc1cccc(C(=O)N2CCc3c(N4CCN(C#N)CC4)cncc32)c1
InChIInChI=1S/C20H21N5O2/c1-27-16-4-2-3-15(11-16)20(26)25-6-5-17-18(12-22-13-19(17)25)24-9-7-23(14-21)8-10-24/h2-4,11-13H,5-10H2,1H3
InChIKeyIXLPKIBVOFCAJF-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.90
Rot. Bonds3

About 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile

4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile (PubChem CID 175996111) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile.

Molecular Properties

Compound Name4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile
PubChem CID175996111
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile
SMILESCOc1cccc(C(=O)N2CCc3c(N4CCN(C#N)CC4)cncc32)c1
InChIInChI=1S/C20H21N5O2/c1-27-16-4-2-3-15(11-16)20(26)25-6-5-17-18(12-22-13-19(17)25)24-9-7-23(14-21)8-10-24/h2-4,11-13H,5-10H2,1H3
InChIKeyIXLPKIBVOFCAJF-UHFFFAOYSA-N
XLogP1.90
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(3-methoxyphenyl)methanone
CID 83210260
4-[1-(3-methylbenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996061
(5-methoxy-2,3-dihydroindol-1-yl)-phenylmethanone
CID 86659859
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
(3-methoxyphenyl)-(2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-yl)methanone
CID 53037791
(4-hydroxy-7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 110637097
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 28707170
4-bromo-5-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303256
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile?
The IUPAC name of 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile (CID 175996111) is 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile.
What is the SMILES notation for 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile?
The canonical SMILES for 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile is COc1cccc(C(=O)N2CCc3c(N4CCN(C#N)CC4)cncc32)c1.
What is the InChIKey of 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile?
The InChIKey is IXLPKIBVOFCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-27-16-4-2-3-15(11-16)20(26)25-6-5-17-18(12-22-13-19(17)25)24-9-7-23(14-21)8-10-24/h2-4,11-13H,5-10H2,1H3.
What are the key properties of 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile?
4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile has a molecular weight of 363.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile is sourced from PubChem (CID 175996111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).