(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

C19H18N8 — CID 136991187

IUPAC(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
SMILESC=C(C#C/C(C#N)=C\N)N[C@@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C19H18N8/c1-12(2-3-13(9-20)10-21)24-15-5-4-14(8-15)19-26-25-17-11-23-18-16(27(17)19)6-7-22-18/h6-7,9,11,14-15,22,24H,1,4-5,8,20H2/b13-9+/t14-,15+/m0/s1
InChIKeyLJXIMFGOFRXRIU-WMHHWXMBSA-N
MW358.41 g/mol
LogP1.71
Rot. Bonds3

About (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

(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 (PubChem CID 136991187) has the molecular formula C19H18N8 and a molecular weight of 358.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136991187
Molecular FormulaC19H18N8
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(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
SMILESC=C(C#C/C(C#N)=C\N)N[C@@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C19H18N8/c1-12(2-3-13(9-20)10-21)24-15-5-4-14(8-15)19-26-25-17-11-23-18-16(27(17)19)6-7-22-18/h6-7,9,11,14-15,22,24H,1,4-5,8,20H2/b13-9+/t14-,15+/m0/s1
InChIKeyLJXIMFGOFRXRIU-WMHHWXMBSA-N
XLogP1.71
TPSA120.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C#C/C(C#N)=C\N)N[C@@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of (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?
The InChIKey is LJXIMFGOFRXRIU-WMHHWXMBSA-N. The full InChI is InChI=1S/C19H18N8/c1-12(2-3-13(9-20)10-21)24-15-5-4-14(8-15)19-26-25-17-11-23-18-16(27(17)19)6-7-22-18/h6-7,9,11,14-15,22,24H,1,4-5,8,20H2/b13-9+/t14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136991187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).