6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

C24H36N4O3 — CID 177046191

IUPAC6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCCCCCC(CC)Nc1nnc2c(c1CN)CCCOCc1cc(OC)cc(O)c1-2
InChIInChI=1S/C24H36N4O3/c1-4-6-7-9-17(5-2)26-24-20(14-25)19-10-8-11-31-15-16-12-18(30-3)13-21(29)22(16)23(19)27-28-24/h12-13,17,29H,4-11,14-15,25H2,1-3H3,(H,26,28)
InChIKeyQCUSVMBTXVPZCL-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.55
Rot. Bonds9

About 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (PubChem CID 177046191) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol.

Molecular Properties

Compound Name6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
PubChem CID177046191
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCCCCCC(CC)Nc1nnc2c(c1CN)CCCOCc1cc(OC)cc(O)c1-2
InChIInChI=1S/C24H36N4O3/c1-4-6-7-9-17(5-2)26-24-20(14-25)19-10-8-11-31-15-16-12-18(30-3)13-21(29)22(16)23(19)27-28-24/h12-13,17,29H,4-11,14-15,25H2,1-3H3,(H,26,28)
InChIKeyQCUSVMBTXVPZCL-UHFFFAOYSA-N
XLogP4.55
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol with MolForge

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Related Compounds

ethyl formate;[15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methanol
CID 177046631
ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate
CID 177046277
ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine
CID 177046263
5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046203
ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046537
methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046311
5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
CID 177046355
2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177046443
5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046123
5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol
CID 177046143
[6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate
CID 177046281
(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol
CID 163072146

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The IUPAC name of 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (CID 177046191) is 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol.
What is the SMILES notation for 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The canonical SMILES for 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is CCCCCC(CC)Nc1nnc2c(c1CN)CCCOCc1cc(OC)cc(O)c1-2.
What is the InChIKey of 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The InChIKey is QCUSVMBTXVPZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-4-6-7-9-17(5-2)26-24-20(14-25)19-10-8-11-31-15-16-12-18(30-3)13-21(29)22(16)23(19)27-28-24/h12-13,17,29H,4-11,14-15,25H2,1-3H3,(H,26,28).
What are the key properties of 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol has a molecular weight of 428.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is sourced from PubChem (CID 177046191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).