6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C19H18N8 — CID 137118597

IUPAC6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCCC1CN(c2ccc(C#N)cn2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H18N8/c1-2-13-10-26(16-4-3-12(7-20)8-22-16)11-14(13)19-25-24-17-9-23-18-15(27(17)19)5-6-21-18/h3-6,8-9,13-14,21H,2,10-11H2,1H3
InChIKeyVYSMMRQKBDOJTJ-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.50
Rot. Bonds3

About 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 137118597) has the molecular formula C19H18N8 and a molecular weight of 358.41 g/mol. Its IUPAC name is 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID137118597
Molecular FormulaC19H18N8
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCCC1CN(c2ccc(C#N)cn2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H18N8/c1-2-13-10-26(16-4-3-12(7-20)8-22-16)11-14(13)19-25-24-17-9-23-18-15(27(17)19)5-6-21-18/h3-6,8-9,13-14,21H,2,10-11H2,1H3
InChIKeyVYSMMRQKBDOJTJ-UHFFFAOYSA-N
XLogP2.50
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716493
1-aminocyclopropane-1-carbonitrile;(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716494
5-[[(1R,3S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile;5-[[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile
CID 158359538
6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile
CID 166968021
3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
CID 159207778
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 4-cyanopiperidine-1-carboxylate
CID 137156919
12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
12-(4-ethyl-1-methylpyrrolidin-3-yl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131151
4-[(1R,3R,4S)-3-ethyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxybenzonitrile
CID 58557644
4-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxythiane 1,1-dioxide
CID 137131608
propan-2-yl N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 137143300

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 137118597) is 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is CCC1CN(c2ccc(C#N)cn2)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VYSMMRQKBDOJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8/c1-2-13-10-26(16-4-3-12(7-20)8-22-16)11-14(13)19-25-24-17-9-23-18-15(27(17)19)5-6-21-18/h3-6,8-9,13-14,21H,2,10-11H2,1H3.
What are the key properties of 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137118597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).