(3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile

C20H23N7O — CID 58557343

IUPAC(3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile
SMILESC[C@@H]1CCN(C(=O)N2CC[C@H](C#N)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H23N7O/c1-13-3-6-26(20(28)25-7-4-14(8-21)11-25)12-16(13)19-24-10-15-9-23-18-17(27(15)19)2-5-22-18/h2,5,9-10,13-14,16,22H,3-4,6-7,11-12H2,1H3/t13-,14-,16+/m1/s1
InChIKeyVQACWZSKGWDBPU-FMKPAKJESA-N
MW377.45 g/mol
LogP2.60
Rot. Bonds1

About (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile

(3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile (PubChem CID 58557343) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile
PubChem CID58557343
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile
SMILESC[C@@H]1CCN(C(=O)N2CC[C@H](C#N)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H23N7O/c1-13-3-6-26(20(28)25-7-4-14(8-21)11-25)12-16(13)19-24-10-15-9-23-18-17(27(15)19)2-5-22-18/h2,5,9-10,13-14,16,22H,3-4,6-7,11-12H2,1H3/t13-,14-,16+/m1/s1
InChIKeyVQACWZSKGWDBPU-FMKPAKJESA-N
XLogP2.60
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

Upadacitinib
CID 58557659
PF-956980
CID 53344620
1-[1-(2-cyano-acetyl)-piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-urea
CID 46235938
1-cyclohexyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazine
CID 50906783
8-cyclohexyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine
CID 58010265
N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide
CID 58293319
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-carboxamide
CID 136198894
3-oxo-3-[(3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]propanenitrile
CID 136198972
(R)-3-(3-(6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)piperidin-1-yl)-3-oxopropanenitrile
CID 136342279
3-oxo-3-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]propanenitrile
CID 156018255
3-[4-Methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 49830716
3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
CID 50913772

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile (CID 58557343) is (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile is C[C@@H]1CCN(C(=O)N2CC[C@H](C#N)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile?
The InChIKey is VQACWZSKGWDBPU-FMKPAKJESA-N. The full InChI is InChI=1S/C20H23N7O/c1-13-3-6-26(20(28)25-7-4-14(8-21)11-25)12-16(13)19-24-10-15-9-23-18-17(27(15)19)2-5-22-18/h2,5,9-10,13-14,16,22H,3-4,6-7,11-12H2,1H3/t13-,14-,16+/m1/s1.
What are the key properties of (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile?
(3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 58557343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).