ethyl 6-hexyl-17-methoxy-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

C28H34N2O4 — CID 10139614

IUPACethyl 6-hexyl-17-methoxy-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
SMILESCCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C28H34N2O4/c1-4-6-7-8-9-22-26(28(31)33-5-2)25-21-17-30-15-14-18-16-19(32-3)10-11-20(18)27(30)34-24(21)13-12-23(25)29-22/h10-13,16,27,29H,4-9,14-15,17H2,1-3H3
InChIKeyPUYDWHDEVFRQHJ-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.93
Rot. Bonds8

About ethyl 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 10139614) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 CID10139614
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nameethyl 6-hexyl-17-methoxy-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
SMILESCCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C28H34N2O4/c1-4-6-7-8-9-22-26(28(31)33-5-2)25-21-17-30-15-14-18-16-19(32-3)10-11-20(18)27(30)34-24(21)13-12-23(25)29-22/h10-13,16,27,29H,4-9,14-15,17H2,1-3H3
InChIKeyPUYDWHDEVFRQHJ-UHFFFAOYSA-N
XLogP5.93
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 10139614) is ethyl 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 CCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of ethyl 6-hexyl-17-methoxy-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 PUYDWHDEVFRQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-6-7-8-9-22-26(28(31)33-5-2)25-21-17-30-15-14-18-16-19(32-3)10-11-20(18)27(30)34-24(21)13-12-23(25)29-22/h10-13,16,27,29H,4-9,14-15,17H2,1-3H3.
What are the key properties of ethyl 6-hexyl-17-methoxy-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 6-hexyl-17-methoxy-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 462.59 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hexyl-17-methoxy-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 10139614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).