12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C25H21NO — CID 164715560

IUPAC12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1CCCC1CO1
InChIInChI=1S/C25H21NO/c1-3-9-20-17(6-1)11-13-22-24(20)25-21-10-4-2-7-18(21)12-14-23(25)26(22)15-5-8-19-16-27-19/h1-4,6-7,9-14,19H,5,8,15-16H2
InChIKeyVBUHQGKLXGWWDG-UHFFFAOYSA-N
MW351.45 g/mol
LogP6.28
Rot. Bonds4

About 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 164715560) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID164715560
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC Name12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1CCCC1CO1
InChIInChI=1S/C25H21NO/c1-3-9-20-17(6-1)11-13-22-24(20)25-21-10-4-2-7-18(21)12-14-23(25)26(22)15-5-8-19-16-27-19/h1-4,6-7,9-14,19H,5,8,15-16H2
InChIKeyVBUHQGKLXGWWDG-UHFFFAOYSA-N
XLogP6.28
TPSA17.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 164715560) is 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1CCCC1CO1.
What is the InChIKey of 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is VBUHQGKLXGWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO/c1-3-9-20-17(6-1)11-13-22-24(20)25-21-10-4-2-7-18(21)12-14-23(25)26(22)15-5-8-19-16-27-19/h1-4,6-7,9-14,19H,5,8,15-16H2.
What are the key properties of 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 351.45 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(oxiran-2-yl)propyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 164715560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).