3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine

C15H19N5O — CID 91584742

IUPAC3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine
SMILESCC(C)N1C=CCc2nc(N)c3nc4n(c3c21)CCOC4
InChIInChI=1S/C15H19N5O/c1-9(2)19-5-3-4-10-13(19)14-12(15(16)17-10)18-11-8-21-7-6-20(11)14/h3,5,9H,4,6-8H2,1-2H3,(H2,16,17)
InChIKeyGPIAHOURFZLARN-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.83
Rot. Bonds1

About 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine

3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine (PubChem CID 91584742) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine.

Molecular Properties

Compound Name3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine
PubChem CID91584742
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine
SMILESCC(C)N1C=CCc2nc(N)c3nc4n(c3c21)CCOC4
InChIInChI=1S/C15H19N5O/c1-9(2)19-5-3-4-10-13(19)14-12(15(16)17-10)18-11-8-21-7-6-20(11)14/h3,5,9H,4,6-8H2,1-2H3,(H2,16,17)
InChIKeyGPIAHOURFZLARN-UHFFFAOYSA-N
XLogP1.83
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine?
The IUPAC name of 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine (CID 91584742) is 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine.
What is the SMILES notation for 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine?
The canonical SMILES for 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine is CC(C)N1C=CCc2nc(N)c3nc4n(c3c21)CCOC4.
What is the InChIKey of 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine?
The InChIKey is GPIAHOURFZLARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-9(2)19-5-3-4-10-13(19)14-12(15(16)17-10)18-11-8-21-7-6-20(11)14/h3,5,9H,4,6-8H2,1-2H3,(H2,16,17).
What are the key properties of 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine?
3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine has a molecular weight of 285.35 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-14-oxa-3,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),4,8,11-pentaen-9-amine is sourced from PubChem (CID 91584742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).