1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone

C26H30N6O2S — CID 139354705

IUPAC1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c4ncc(/C(=C(\C)N)N(C)N)cc4n(CC4CCOCC4)c3n2)s1
InChIInChI=1S/C26H30N6O2S/c1-15(27)25(31(3)28)18-12-21-24(29-13-18)19-4-5-20(23-7-6-22(35-23)16(2)33)30-26(19)32(21)14-17-8-10-34-11-9-17/h4-7,12-13,17H,8-11,14,27-28H2,1-3H3/b25-15-
InChIKeyPMXNCLMERPVTHF-MYYYXRDXSA-N
MW490.63 g/mol
LogP4.39
Rot. Bonds6

About 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone

1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone (PubChem CID 139354705) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone
PubChem CID139354705
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c4ncc(/C(=C(\C)N)N(C)N)cc4n(CC4CCOCC4)c3n2)s1
InChIInChI=1S/C26H30N6O2S/c1-15(27)25(31(3)28)18-12-21-24(29-13-18)19-4-5-20(23-7-6-22(35-23)16(2)33)30-26(19)32(21)14-17-8-10-34-11-9-17/h4-7,12-13,17H,8-11,14,27-28H2,1-3H3/b25-15-
InChIKeyPMXNCLMERPVTHF-MYYYXRDXSA-N
XLogP4.39
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

(Z)-1-[amino(methyl)amino]-1-[11-(2,6-dimethylthiomorpholin-4-yl)-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187572
(Z)-1-[amino(methyl)amino]-1-[11-morpholin-4-yl-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine;benzene
CID 145187623
N-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2-dimethylpropanamide
CID 139354713
2-[1-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidin-4-yl]propan-2-ol
CID 139354724
(Z)-1-[amino(methyl)amino]-1-[10-chloro-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]prop-1-en-2-amine
CID 139354736
4-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol
CID 138527852
(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane
CID 145187501
2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 138527891
2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
CID 139354803
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
CID 144877531
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
CID 144877538
(Z)-1-[amino(methyl)amino]-1-[11-(4-methylsulfonylpiperidin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187631

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone (CID 139354705) is 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccc3c4ncc(/C(=C(\C)N)N(C)N)cc4n(CC4CCOCC4)c3n2)s1.
What is the InChIKey of 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone?
The InChIKey is PMXNCLMERPVTHF-MYYYXRDXSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-15(27)25(31(3)28)18-12-21-24(29-13-18)19-4-5-20(23-7-6-22(35-23)16(2)33)30-26(19)32(21)14-17-8-10-34-11-9-17/h4-7,12-13,17H,8-11,14,27-28H2,1-3H3/b25-15-.
What are the key properties of 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone?
1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone has a molecular weight of 490.63 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 139354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).