10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C15H18N4O2 — CID 110225870

IUPAC10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCC(CCn1ncn2c(cc3occc32)c1=O)NC1CC1
InChIInChI=1S/C15H18N4O2/c1-10(17-11-2-3-11)4-6-19-15(20)13-8-14-12(5-7-21-14)18(13)9-16-19/h5,7-11,17H,2-4,6H2,1H3
InChIKeyBYQZJEPIFHZPHP-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.77
Rot. Bonds5

About 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 110225870) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID110225870
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCC(CCn1ncn2c(cc3occc32)c1=O)NC1CC1
InChIInChI=1S/C15H18N4O2/c1-10(17-11-2-3-11)4-6-19-15(20)13-8-14-12(5-7-21-14)18(13)9-16-19/h5,7-11,17H,2-4,6H2,1H3
InChIKeyBYQZJEPIFHZPHP-UHFFFAOYSA-N
XLogP1.77
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 110225870) is 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is CC(CCn1ncn2c(cc3occc32)c1=O)NC1CC1.
What is the InChIKey of 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is BYQZJEPIFHZPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10(17-11-2-3-11)4-6-19-15(20)13-8-14-12(5-7-21-14)18(13)9-16-19/h5,7-11,17H,2-4,6H2,1H3.
What are the key properties of 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 286.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(cyclopropylamino)butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 110225870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).