methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate

C26H17NO2 — CID 121386131

IUPACmethyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)-c1ccccc1-2
InChIInChI=1S/C26H17NO2/c1-29-26(28)16-13-14-20-17-7-2-3-8-18(17)21-10-6-11-22-19-9-4-5-12-23(19)27(25(21)22)24(20)15-16/h2-15H,1H3
InChIKeyHSSKOTRSWXRIPU-UHFFFAOYSA-N
MW375.43 g/mol
LogP6.22
Rot. Bonds1

About methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate

methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate (PubChem CID 121386131) has the molecular formula C26H17NO2 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate
PubChem CID121386131
Molecular FormulaC26H17NO2
Molecular Weight375.43 g/mol
Exact Mass375.13
IUPAC Namemethyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)-c1ccccc1-2
InChIInChI=1S/C26H17NO2/c1-29-26(28)16-13-14-20-17-7-2-3-8-18(17)21-10-6-11-22-19-9-4-5-12-23(19)27(25(21)22)24(20)15-16/h2-15H,1H3
InChIKeyHSSKOTRSWXRIPU-UHFFFAOYSA-N
XLogP6.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate?
The IUPAC name of methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate (CID 121386131) is methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate.
What is the SMILES notation for methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate?
The canonical SMILES for methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate is COC(=O)c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)-c1ccccc1-2.
What is the InChIKey of methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate?
The InChIKey is HSSKOTRSWXRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO2/c1-29-26(28)16-13-14-20-17-7-2-3-8-18(17)21-10-6-11-22-19-9-4-5-12-23(19)27(25(21)22)24(20)15-16/h2-15H,1H3.
What are the key properties of methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate?
methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate is sourced from PubChem (CID 121386131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).