4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H29N5O — CID 142474942

IUPAC4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H29N5O/c1-33-14-15-35-27-16-23(6-7-25(27)33)29-28(22-4-2-20(17-30)3-5-22)24-10-13-34(26(24)18-32-29)19-21-8-11-31-12-9-21/h2-7,10,13,16,18,21,31H,8-9,11-12,14-15,19H2,1H3
InChIKeyRSIWUODOHJGCRM-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.07
Rot. Bonds4

About 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474942) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474942
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H29N5O/c1-33-14-15-35-27-16-23(6-7-25(27)33)29-28(22-4-2-20(17-30)3-5-22)24-10-13-34(26(24)18-32-29)19-21-8-11-31-12-9-21/h2-7,10,13,16,18,21,31H,8-9,11-12,14-15,19H2,1H3
InChIKeyRSIWUODOHJGCRM-UHFFFAOYSA-N
XLogP5.07
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
6-{5-[(2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 23646996
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-(isoquinolin-6-yl)pyridine-2-carbonitrile
CID 23647570
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12d
CID 24865437
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline-3-carbonitrile
CID 23647582
4-(1H-indol-4-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44573904
4-(6-methyl-1H-indol-5-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44574313
(R)-4-(8-(3-aminopiperidin-1-yl)-3-(4-methyll-3,4-dihydro-2H-benzo [b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl)-2-fluorobenzonitrile
CID 170262337
3-{4-[4-(4-Cyano-2-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11487741
US11168082, Cpd. No. 36
CID 142474971
4,4-Dimethyl-1-[2-(1-pyridin-3-ylindol-5-yl)oxyethyl]-2,3-dihydroquinoline
CID 137634673
2-Fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474965

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474942) is 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is RSIWUODOHJGCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-33-14-15-35-27-16-23(6-7-25(27)33)29-28(22-4-2-20(17-30)3-5-22)24-10-13-34(26(24)18-32-29)19-21-8-11-31-12-9-21/h2-7,10,13,16,18,21,31H,8-9,11-12,14-15,19H2,1H3.
What are the key properties of 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 463.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).