13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C25H23N — CID 10664703

IUPAC13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCCC(C)C1c2ccc3ccccc3c2Nc2ccc3ccccc3c21
InChIInChI=1S/C25H23N/c1-3-16(2)23-21-14-12-18-9-5-7-11-20(18)25(21)26-22-15-13-17-8-4-6-10-19(17)24(22)23/h4-16,23,26H,3H2,1-2H3
InChIKeyVXSCDNRDIMUEEB-UHFFFAOYSA-N
MW337.47 g/mol
LogP7.23
Rot. Bonds2

About 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 10664703) has the molecular formula C25H23N and a molecular weight of 337.47 g/mol. Its IUPAC name is 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID10664703
Molecular FormulaC25H23N
Molecular Weight337.47 g/mol
Exact Mass337.18
IUPAC Name13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCCC(C)C1c2ccc3ccccc3c2Nc2ccc3ccccc3c21
InChIInChI=1S/C25H23N/c1-3-16(2)23-21-14-12-18-9-5-7-11-20(18)25(21)26-22-15-13-17-8-4-6-10-19(17)24(22)23/h4-16,23,26H,3H2,1-2H3
InChIKeyVXSCDNRDIMUEEB-UHFFFAOYSA-N
XLogP7.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 10664703) is 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is CCC(C)C1c2ccc3ccccc3c2Nc2ccc3ccccc3c21.
What is the InChIKey of 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is VXSCDNRDIMUEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N/c1-3-16(2)23-21-14-12-18-9-5-7-11-20(18)25(21)26-22-15-13-17-8-4-6-10-19(17)24(22)23/h4-16,23,26H,3H2,1-2H3.
What are the key properties of 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 337.47 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 10664703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).