(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

C26H37N7OS — CID 145187572

IUPAC(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
SMILESC/C(N)=C(\c1cnc2c3ccc(N4CC(C)SC(C)C4)nc3n(CC3CCOCC3)c2c1)N(C)N
InChIInChI=1S/C26H37N7OS/c1-16-13-32(14-17(2)35-16)23-6-5-21-24-22(11-20(12-29-24)25(18(3)27)31(4)28)33(26(21)30-23)15-19-7-9-34-10-8-19/h5-6,11-12,16-17,19H,7-10,13-15,27-28H2,1-4H3/b25-18-
InChIKeyVYDMFIGEXUJUGT-BWAHOGKJSA-N
MW495.70 g/mol
LogP3.79
Rot. Bonds5

About (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

(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 (PubChem CID 145187572) has the molecular formula C26H37N7OS and a molecular weight of 495.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145187572
Molecular FormulaC26H37N7OS
Molecular Weight495.70 g/mol
Exact Mass495.28
IUPAC Name(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
SMILESC/C(N)=C(\c1cnc2c3ccc(N4CC(C)SC(C)C4)nc3n(CC3CCOCC3)c2c1)N(C)N
InChIInChI=1S/C26H37N7OS/c1-16-13-32(14-17(2)35-16)23-6-5-21-24-22(11-20(12-29-24)25(18(3)27)31(4)28)33(26(21)30-23)15-19-7-9-34-10-8-19/h5-6,11-12,16-17,19H,7-10,13-15,27-28H2,1-4H3/b25-18-
InChIKeyVYDMFIGEXUJUGT-BWAHOGKJSA-N
XLogP3.79
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 53.79
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 (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 with MolForge

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Related Compounds

(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
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
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
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
(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
(Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-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 155183156
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(N)=C(\c1cnc2c3ccc(N4CC(C)SC(C)C4)nc3n(CC3CCOCC3)c2c1)N(C)N.
What is the InChIKey of (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?
The InChIKey is VYDMFIGEXUJUGT-BWAHOGKJSA-N. The full InChI is InChI=1S/C26H37N7OS/c1-16-13-32(14-17(2)35-16)23-6-5-21-24-22(11-20(12-29-24)25(18(3)27)31(4)28)33(26(21)30-23)15-19-7-9-34-10-8-19/h5-6,11-12,16-17,19H,7-10,13-15,27-28H2,1-4H3/b25-18-.
What are the key properties of (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?
(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 has a molecular weight of 495.70 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145187572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).