(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

C32H41N7O3S — CID 145187631

IUPAC(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
SMILESC/C(N)=C(\c1cnc2c3ccc(N4CCC(S(C)(=O)=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N
InChIInChI=1S/C32H41N7O3S/c1-21(33)30(37(2)34)24-19-27-29(35-20-24)26-9-10-28(38-15-11-25(12-16-38)43(3,40)41)36-32(26)39(27)31(22-7-5-4-6-8-22)23-13-17-42-18-14-23/h4-10,19-20,23,25,31H,11-18,33-34H2,1-3H3/b30-21-
InChIKeyOOVCQJOQFLHXKU-OFWBYEQRSA-N
MW603.79 g/mol
LogP4.07
Rot. Bonds7

About (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

(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 (PubChem CID 145187631) has the molecular formula C32H41N7O3S and a molecular weight of 603.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145187631
Molecular FormulaC32H41N7O3S
Molecular Weight603.79 g/mol
Exact Mass603.30
IUPAC Name(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
SMILESC/C(N)=C(\c1cnc2c3ccc(N4CCC(S(C)(=O)=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N
InChIInChI=1S/C32H41N7O3S/c1-21(33)30(37(2)34)24-19-27-29(35-20-24)26-9-10-28(38-15-11-25(12-16-38)43(3,40)41)36-32(26)39(27)31(22-7-5-4-6-8-22)23-13-17-42-18-14-23/h4-10,19-20,23,25,31H,11-18,33-34H2,1-3H3/b30-21-
InChIKeyOOVCQJOQFLHXKU-OFWBYEQRSA-N
XLogP4.07
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354695
(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
(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-[10-[2-(dimethylamino)ethoxy]-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354788
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 144877554
5-(3,5-dimethyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122694899
(Z)-1-[amino(methyl)amino]-1-[8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354699
(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-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187617
(E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine
CID 139354725
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(N)=C(\c1cnc2c3ccc(N4CCC(S(C)(=O)=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N.
What is the InChIKey of (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?
The InChIKey is OOVCQJOQFLHXKU-OFWBYEQRSA-N. The full InChI is InChI=1S/C32H41N7O3S/c1-21(33)30(37(2)34)24-19-27-29(35-20-24)26-9-10-28(38-15-11-25(12-16-38)43(3,40)41)36-32(26)39(27)31(22-7-5-4-6-8-22)23-13-17-42-18-14-23/h4-10,19-20,23,25,31H,11-18,33-34H2,1-3H3/b30-21-.
What are the key properties of (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?
(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 has a molecular weight of 603.79 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145187631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).