14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one

C31H28N4O4 — CID 59693602

IUPAC14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one
SMILESCCc1ncc(C)n1-c1c(C)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C31H28N4O4/c1-4-26-32-16-19(3)35(26)27-18(2)13-22-28-30(27)39-25-15-21-8-6-5-7-20(21)14-24(25)34(28)17-23(29(22)36)31(37)33-9-11-38-12-10-33/h5-8,13-17H,4,9-12H2,1-3H3
InChIKeyYCJQTAUJGLUGPN-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.09
Rot. Bonds3

About 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one

14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one (PubChem CID 59693602) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one.

Molecular Properties

Compound Name14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one
PubChem CID59693602
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one
SMILESCCc1ncc(C)n1-c1c(C)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C31H28N4O4/c1-4-26-32-16-19(3)35(26)27-18(2)13-22-28-30(27)39-25-15-21-8-6-5-7-20(21)14-24(25)34(28)17-23(29(22)36)31(37)33-9-11-38-12-10-33/h5-8,13-17H,4,9-12H2,1-3H3
InChIKeyYCJQTAUJGLUGPN-UHFFFAOYSA-N
XLogP5.09
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one?
The IUPAC name of 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one (CID 59693602) is 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one.
What is the SMILES notation for 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one?
The canonical SMILES for 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one is CCc1ncc(C)n1-c1c(C)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3.
What is the InChIKey of 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one?
The InChIKey is YCJQTAUJGLUGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-4-26-32-16-19(3)35(26)27-18(2)13-22-28-30(27)39-25-15-21-8-6-5-7-20(21)14-24(25)34(28)17-23(29(22)36)31(37)33-9-11-38-12-10-33/h5-8,13-17H,4,9-12H2,1-3H3.
What are the key properties of 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one?
14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one has a molecular weight of 520.59 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one is sourced from PubChem (CID 59693602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).