(1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

C21H21N3 — CID 67237630

IUPAC(1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESCc1ccc(C=Cc2cccc3c4c([nH]c23)C[C@@H]2CC[C@H]4N2)cn1
InChIInChI=1S/C21H21N3/c1-13-5-6-14(12-22-13)7-8-15-3-2-4-17-20-18-10-9-16(23-18)11-19(20)24-21(15)17/h2-8,12,16,18,23-24H,9-11H2,1H3/t16-,18+/m0/s1
InChIKeyZEPWIECWKQULPS-FUHWJXTLSA-N
MW315.42 g/mol
LogP4.39
Rot. Bonds2

About (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

(1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (PubChem CID 67237630) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
PubChem CID67237630
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name(1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESCc1ccc(C=Cc2cccc3c4c([nH]c23)C[C@@H]2CC[C@H]4N2)cn1
InChIInChI=1S/C21H21N3/c1-13-5-6-14(12-22-13)7-8-15-3-2-4-17-20-18-10-9-16(23-18)11-19(20)24-21(15)17/h2-8,12,16,18,23-24H,9-11H2,1H3/t16-,18+/m0/s1
InChIKeyZEPWIECWKQULPS-FUHWJXTLSA-N
XLogP4.39
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (CID 67237630) is (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is Cc1ccc(C=Cc2cccc3c4c([nH]c23)C[C@@H]2CC[C@H]4N2)cn1.
What is the InChIKey of (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is ZEPWIECWKQULPS-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H21N3/c1-13-5-6-14(12-22-13)7-8-15-3-2-4-17-20-18-10-9-16(23-18)11-19(20)24-21(15)17/h2-8,12,16,18,23-24H,9-11H2,1H3/t16-,18+/m0/s1.
What are the key properties of (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
(1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 315.42 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-7-[2-(6-methyl-3-pyridinyl)ethenyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 67237630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).