(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

C30H39N7O2 — CID 145187623

IUPAC(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
SMILESC/C(N)=C(\c1cnc2c3ccc(N4CCOCC4)nc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
InChIInChI=1S/C24H33N7O2.C6H6/c1-16(25)23(29(2)26)18-13-20-22(27-14-18)19-3-4-21(30-7-11-33-12-8-30)28-24(19)31(20)15-17-5-9-32-10-6-17;1-2-4-6-5-3-1/h3-4,13-14,17H,5-12,15,25-26H2,1-2H3;1-6H/b23-16-;
InChIKeyXEJFEBLALILPGQ-YGCQTIHHSA-N
MW529.69 g/mol
LogP3.99
Rot. Bonds5

About (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

(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 (PubChem CID 145187623) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145187623
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name(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
SMILESC/C(N)=C(\c1cnc2c3ccc(N4CCOCC4)nc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
InChIInChI=1S/C24H33N7O2.C6H6/c1-16(25)23(29(2)26)18-13-20-22(27-14-18)19-3-4-21(30-7-11-33-12-8-30)28-24(19)31(20)15-17-5-9-32-10-6-17;1-2-4-6-5-3-1/h3-4,13-14,17H,5-12,15,25-26H2,1-2H3;1-6H/b23-16-;
InChIKeyXEJFEBLALILPGQ-YGCQTIHHSA-N
XLogP3.99
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.99
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'}

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Related Compounds

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-[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
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
(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
(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
(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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(N)=C(\c1cnc2c3ccc(N4CCOCC4)nc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XEJFEBLALILPGQ-YGCQTIHHSA-N. The full InChI is InChI=1S/C24H33N7O2.C6H6/c1-16(25)23(29(2)26)18-13-20-22(27-14-18)19-3-4-21(30-7-11-33-12-8-30)28-24(19)31(20)15-17-5-9-32-10-6-17;1-2-4-6-5-3-1/h3-4,13-14,17H,5-12,15,25-26H2,1-2H3;1-6H/b23-16-;.
What are the key properties of (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?
(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 has a molecular weight of 529.69 g/mol, XLogP of 3.99, 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-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 is sourced from PubChem (CID 145187623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).