(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione

C17H27N7O2 — CID 155701224

IUPAC(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione
SMILESC/N=C1\C=C2N/C(=C(/CNC)C(=O)NCCC(=O)N3CCCC(C3)N2)N1
InChIInChI=1S/C17H27N7O2/c1-18-9-12-16-22-13(19-2)8-14(23-16)21-11-4-3-7-24(10-11)15(25)5-6-20-17(12)26/h8,11,18,21,23H,3-7,9-10H2,1-2H3,(H,19,22)(H,20,26)/b16-12-
InChIKeyMDRGALDUEVKAER-VBKFSLOCSA-N
MW361.45 g/mol
LogP-1.42
Rot. Bonds2

About (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione

(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione (PubChem CID 155701224) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione.

Molecular Properties

Compound Name(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione
PubChem CID155701224
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione
SMILESC/N=C1\C=C2N/C(=C(/CNC)C(=O)NCCC(=O)N3CCCC(C3)N2)N1
InChIInChI=1S/C17H27N7O2/c1-18-9-12-16-22-13(19-2)8-14(23-16)21-11-4-3-7-24(10-11)15(25)5-6-20-17(12)26/h8,11,18,21,23H,3-7,9-10H2,1-2H3,(H,19,22)(H,20,26)/b16-12-
InChIKeyMDRGALDUEVKAER-VBKFSLOCSA-N
XLogP-1.42
TPSA109.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione with MolForge

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Related Compounds

N-[3-[[1-[C,N-bis(ethenyl)carbonimidoyl]piperidin-4-yl]carbamoylamino]propyl]acetamide
CID 67208085
2-methyl-4-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136568411
4-[4-(3-ethyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136568919
4-[piperidin-2-ylmethyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136805301
4-[piperidin-2-ylmethyl(propyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136805326
4-[(3R)-3-aminopiperidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136873263
4-[(3R)-3-aminopiperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136873267
2-[4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]piperidin-1-yl]acetamide
CID 136956222
2-methyl-4-(2-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136956229
4-[(1-ethylpiperidin-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956289
2-methyl-4-[(1-methylpiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956300
2-methyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956745

Frequently Asked Questions

What is the IUPAC name of (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione?
The IUPAC name of (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione (CID 155701224) is (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione.
What is the SMILES notation for (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione?
The canonical SMILES for (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione is C/N=C1\C=C2N/C(=C(/CNC)C(=O)NCCC(=O)N3CCCC(C3)N2)N1.
What is the InChIKey of (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione?
The InChIKey is MDRGALDUEVKAER-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-18-9-12-16-22-13(19-2)8-14(23-16)21-11-4-3-7-24(10-11)15(25)5-6-20-17(12)26/h8,11,18,21,23H,3-7,9-10H2,1-2H3,(H,19,22)(H,20,26)/b16-12-.
What are the key properties of (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione?
(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione has a molecular weight of 361.45 g/mol, XLogP of -1.42, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione is sourced from PubChem (CID 155701224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).