2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene

C28H21N — CID 162243308

IUPAC2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
SMILESCN1c2cc3c(cc2Cc2cc4c(cc21)-c1ccccc1C4)Cc1ccccc1-3
InChIInChI=1S/C28H21N/c1-29-27-15-25-19(10-17-6-2-4-8-23(17)25)12-21(27)14-22-13-20-11-18-7-3-5-9-24(18)26(20)16-28(22)29/h2-9,12-13,15-16H,10-11,14H2,1H3
InChIKeyREJZNEHWVFQQOV-UHFFFAOYSA-N
MW371.48 g/mol
LogP6.50
Rot. Bonds

About 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene

2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene (PubChem CID 162243308) has the molecular formula C28H21N and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene.

Molecular Properties

Compound Name2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
PubChem CID162243308
Molecular FormulaC28H21N
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC Name2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
SMILESCN1c2cc3c(cc2Cc2cc4c(cc21)-c1ccccc1C4)Cc1ccccc1-3
InChIInChI=1S/C28H21N/c1-29-27-15-25-19(10-17-6-2-4-8-23(17)25)12-21(27)14-22-13-20-11-18-7-3-5-9-24(18)26(20)16-28(22)29/h2-9,12-13,15-16H,10-11,14H2,1H3
InChIKeyREJZNEHWVFQQOV-UHFFFAOYSA-N
XLogP6.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?
The IUPAC name of 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene (CID 162243308) is 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene.
What is the SMILES notation for 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?
The canonical SMILES for 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene is CN1c2cc3c(cc2Cc2cc4c(cc21)-c1ccccc1C4)Cc1ccccc1-3.
What is the InChIKey of 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?
The InChIKey is REJZNEHWVFQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N/c1-29-27-15-25-19(10-17-6-2-4-8-23(17)25)12-21(27)14-22-13-20-11-18-7-3-5-9-24(18)26(20)16-28(22)29/h2-9,12-13,15-16H,10-11,14H2,1H3.
What are the key properties of 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene?
2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene has a molecular weight of 371.48 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene is sourced from PubChem (CID 162243308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).