2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone

C29H33N5O3 — CID 16739933

IUPAC2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1
InChIInChI=1S/C29H33N5O3/c1-33-14-3-2-6-17-36-25-9-7-8-22(19-25)26-12-13-30-29(32-26)31-24-10-11-27(23(18-24)20-33)37-21-28(35)34-15-4-5-16-34/h2-3,7-13,18-19H,4-6,14-17,20-21H2,1H3,(H,30,31,32)/b3-2-
InChIKeyPURYJFFLQNINCL-IHWYPQMZSA-N
MW499.62 g/mol
LogP4.66
Rot. Bonds3

About 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 16739933) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID16739933
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1
InChIInChI=1S/C29H33N5O3/c1-33-14-3-2-6-17-36-25-9-7-8-22(19-25)26-12-13-30-29(32-26)31-24-10-11-27(23(18-24)20-33)37-21-28(35)34-15-4-5-16-34/h2-3,7-13,18-19H,4-6,14-17,20-21H2,1H3,(H,30,31,32)/b3-2-
InChIKeyPURYJFFLQNINCL-IHWYPQMZSA-N
XLogP4.66
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 16739933) is 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone is CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1.
What is the InChIKey of 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is PURYJFFLQNINCL-IHWYPQMZSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-33-14-3-2-6-17-36-25-9-7-8-22(19-25)26-12-13-30-29(32-26)31-24-10-11-27(23(18-24)20-33)37-21-28(35)34-15-4-5-16-34/h2-3,7-13,18-19H,4-6,14-17,20-21H2,1H3,(H,30,31,32)/b3-2-.
What are the key properties of 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 499.62 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 16739933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).