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

C27H41N3O5 — CID 177046631

IUPACethyl 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
SMILESCCCCCC(CC)Nc1nnc2c(c1CO)CCCOCc1cc(OC)ccc1-2.CCOC=O
InChIInChI=1S/C24H35N3O3.C3H6O2/c1-4-6-7-9-18(5-2)25-24-22(15-28)21-10-8-13-30-16-17-14-19(29-3)11-12-20(17)23(21)26-27-24;1-2-5-3-4/h11-12,14,18,28H,4-10,13,15-16H2,1-3H3,(H,25,27);3H,2H2,1H3
InChIKeyALOFQQLFIFWWOO-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.06
Rot. Bonds11

About 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

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 (PubChem CID 177046631) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID177046631
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nameethyl 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
SMILESCCCCCC(CC)Nc1nnc2c(c1CO)CCCOCc1cc(OC)ccc1-2.CCOC=O
InChIInChI=1S/C24H35N3O3.C3H6O2/c1-4-6-7-9-18(5-2)25-24-22(15-28)21-10-8-13-30-16-17-14-19(29-3)11-12-20(17)23(21)26-27-24;1-2-5-3-4/h11-12,14,18,28H,4-10,13,15-16H2,1-3H3,(H,25,27);3H,2H2,1H3
InChIKeyALOFQQLFIFWWOO-UHFFFAOYSA-N
XLogP5.06
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(CC)Nc1nnc2c(c1CO)CCCOCc1cc(OC)ccc1-2.CCOC=O.
What is the InChIKey of 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?
The InChIKey is ALOFQQLFIFWWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3.C3H6O2/c1-4-6-7-9-18(5-2)25-24-22(15-28)21-10-8-13-30-16-17-14-19(29-3)11-12-20(17)23(21)26-27-24;1-2-5-3-4/h11-12,14,18,28H,4-10,13,15-16H2,1-3H3,(H,25,27);3H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 487.64 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177046631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).