ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

C27H32N2O4 — CID 10114698

IUPACethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C27H32N2O4/c1-4-6-7-8-21-25(27(30)32-5-2)24-20-16-29-14-13-17-15-18(31-3)9-10-19(17)26(29)33-23(20)12-11-22(24)28-21/h9-12,15,26,28H,4-8,13-14,16H2,1-3H3
InChIKeyWMIQSPDXASFBFO-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.54
Rot. Bonds7

About ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (PubChem CID 10114698) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
PubChem CID10114698
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nameethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C27H32N2O4/c1-4-6-7-8-21-25(27(30)32-5-2)24-20-16-29-14-13-17-15-18(31-3)9-10-19(17)26(29)33-23(20)12-11-22(24)28-21/h9-12,15,26,28H,4-8,13-14,16H2,1-3H3
InChIKeyWMIQSPDXASFBFO-UHFFFAOYSA-N
XLogP5.54
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The IUPAC name of ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (CID 10114698) is ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The canonical SMILES for ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is CCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The InChIKey is WMIQSPDXASFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-6-7-8-21-25(27(30)32-5-2)24-20-16-29-14-13-17-15-18(31-3)9-10-19(17)26(29)33-23(20)12-11-22(24)28-21/h9-12,15,26,28H,4-8,13-14,16H2,1-3H3.
What are the key properties of ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-methoxy-6-pentyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is sourced from PubChem (CID 10114698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).