dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate

C28H27NO4 — CID 12983124

IUPACdimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate
SMILESCCn1c2ccc3cc2c2cc(ccc21)CCc1cc(C(=O)OC)c(cc1C(=O)OC)CC3
InChIInChI=1S/C28H27NO4/c1-4-29-25-11-7-17-5-9-19-16-22(28(31)33-3)20(15-21(19)27(30)32-2)10-6-18-8-12-26(29)24(14-18)23(25)13-17/h7-8,11-16H,4-6,9-10H2,1-3H3
InChIKeySNYUZNFIADJAHY-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.27
Rot. Bonds3

About dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate

dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate (PubChem CID 12983124) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate.

Molecular Properties

Compound Namedimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate
PubChem CID12983124
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namedimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate
SMILESCCn1c2ccc3cc2c2cc(ccc21)CCc1cc(C(=O)OC)c(cc1C(=O)OC)CC3
InChIInChI=1S/C28H27NO4/c1-4-29-25-11-7-17-5-9-19-16-22(28(31)33-3)20(15-21(19)27(30)32-2)10-6-18-8-12-26(29)24(14-18)23(25)13-17/h7-8,11-16H,4-6,9-10H2,1-3H3
InChIKeySNYUZNFIADJAHY-UHFFFAOYSA-N
XLogP5.27
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate with MolForge

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Related Compounds

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Amindocate
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4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
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Frequently Asked Questions

What is the IUPAC name of dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate?
The IUPAC name of dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate (CID 12983124) is dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate.
What is the SMILES notation for dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate?
The canonical SMILES for dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate is CCn1c2ccc3cc2c2cc(ccc21)CCc1cc(C(=O)OC)c(cc1C(=O)OC)CC3.
What is the InChIKey of dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate?
The InChIKey is SNYUZNFIADJAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-4-29-25-11-7-17-5-9-19-16-22(28(31)33-3)20(15-21(19)27(30)32-2)10-6-18-8-12-26(29)24(14-18)23(25)13-17/h7-8,11-16H,4-6,9-10H2,1-3H3.
What are the key properties of dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate?
dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 22-ethyl-22-azapentacyclo[14.2.2.14,8.17,10.19,13]tricosa-1(18),4(23),5,7,9,11,13(21),16,19-nonaene-17,19-dicarboxylate is sourced from PubChem (CID 12983124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).