2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine

C22H28N8 — CID 143911940

IUPAC2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
SMILESC=C(C#N)/C=N/C=C\C.CNC1C[C@@H](c2nnc3cnc4[nH]ccc4n23)C(C)(C)C1
InChIInChI=1S/C15H20N6.C7H8N2/c1-15(2)7-9(16-3)6-10(15)14-20-19-12-8-18-13-11(21(12)14)4-5-17-13;1-3-4-9-6-7(2)5-8/h4-5,8-10,16-17H,6-7H2,1-3H3;3-4,6H,2H2,1H3/b;4-3-,9-6+/t9?,10-;/m0./s1
InChIKeyLQPFCLCSMVYDQH-CFQUGJKYSA-N
MW404.52 g/mol
LogP3.77
Rot. Bonds4

About 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine

2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine (PubChem CID 143911940) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
PubChem CID143911940
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
SMILESC=C(C#N)/C=N/C=C\C.CNC1C[C@@H](c2nnc3cnc4[nH]ccc4n23)C(C)(C)C1
InChIInChI=1S/C15H20N6.C7H8N2/c1-15(2)7-9(16-3)6-10(15)14-20-19-12-8-18-13-11(21(12)14)4-5-17-13;1-3-4-9-6-7(2)5-8/h4-5,8-10,16-17H,6-7H2,1-3H3;3-4,6H,2H2,1H3/b;4-3-,9-6+/t9?,10-;/m0./s1
InChIKeyLQPFCLCSMVYDQH-CFQUGJKYSA-N
XLogP3.77
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine with MolForge

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Related Compounds

12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 146692690
(2E)-2-(aminomethylidene)-5-[[(1R,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]hex-5-en-3-ynenitrile
CID 136991187
1-[(1R,4R)-3,3-dimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropane-1-sulfonamide
CID 160949875
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
5-[[3-(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 137154233
4-cyano-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]benzenesulfinamide;molecular hydrogen
CID 143912099
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
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711
12-[(1R,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-propan-2-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159499392
2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 143912029
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
The IUPAC name of 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine (CID 143911940) is 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine.
What is the SMILES notation for 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
The canonical SMILES for 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine is C=C(C#N)/C=N/C=C\C.CNC1C[C@@H](c2nnc3cnc4[nH]ccc4n23)C(C)(C)C1.
What is the InChIKey of 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
The InChIKey is LQPFCLCSMVYDQH-CFQUGJKYSA-N. The full InChI is InChI=1S/C15H20N6.C7H8N2/c1-15(2)7-9(16-3)6-10(15)14-20-19-12-8-18-13-11(21(12)14)4-5-17-13;1-3-4-9-6-7(2)5-8/h4-5,8-10,16-17H,6-7H2,1-3H3;3-4,6H,2H2,1H3/b;4-3-,9-6+/t9?,10-;/m0./s1.
What are the key properties of 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine has a molecular weight of 404.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enenitrile;(4R)-N,3,3-trimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine is sourced from PubChem (CID 143911940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).