(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine

C26H28N6O2 — CID 138496301

IUPAC(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine
SMILESC=C/C=C(C(\C=C)=C(/C=C)NC=C)/c1nc(N2CCOCC2)c2oc3ncc(CN)cc3c2n1
InChIInChI=1S/C26H28N6O2/c1-5-9-19(18(6-2)21(7-3)28-8-4)24-30-22-20-14-17(15-27)16-29-26(20)34-23(22)25(31-24)32-10-12-33-13-11-32/h5-9,14,16,28H,1-4,10-13,15,27H2/b19-9+,21-18+
InChIKeyZJQNYXBQOKOEDC-PMQVRXABSA-N
MW456.55 g/mol
LogP3.99
Rot. Bonds9

About (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine

(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine (PubChem CID 138496301) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine
PubChem CID138496301
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine
SMILESC=C/C=C(C(\C=C)=C(/C=C)NC=C)/c1nc(N2CCOCC2)c2oc3ncc(CN)cc3c2n1
InChIInChI=1S/C26H28N6O2/c1-5-9-19(18(6-2)21(7-3)28-8-4)24-30-22-20-14-17(15-27)16-29-26(20)34-23(22)25(31-24)32-10-12-33-13-11-32/h5-9,14,16,28H,1-4,10-13,15,27H2/b19-9+,21-18+
InChIKeyZJQNYXBQOKOEDC-PMQVRXABSA-N
XLogP3.99
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine with MolForge

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Related Compounds

N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
CID 126621021
4-[[4-(2,3-dihydro-1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 159515916
4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(piperidin-1-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 50992383
N-benzyl-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108053
4-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621071
4-[[4-(6-chloro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621042
4-(1H-inden-4-yl)-12-[(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 134544234
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CID 144572815
N-[(4-ethylphenyl)methyl]-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108091
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532
4-[[4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621049
N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine
CID 157188932

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine?
The IUPAC name of (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine (CID 138496301) is (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine.
What is the SMILES notation for (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine?
The canonical SMILES for (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine is C=C/C=C(C(\C=C)=C(/C=C)NC=C)/c1nc(N2CCOCC2)c2oc3ncc(CN)cc3c2n1.
What is the InChIKey of (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine?
The InChIKey is ZJQNYXBQOKOEDC-PMQVRXABSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-5-9-19(18(6-2)21(7-3)28-8-4)24-30-22-20-14-17(15-27)16-29-26(20)34-23(22)25(31-24)32-10-12-33-13-11-32/h5-9,14,16,28H,1-4,10-13,15,27H2/b19-9+,21-18+.
What are the key properties of (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine?
(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine has a molecular weight of 456.55 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine is sourced from PubChem (CID 138496301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).