(1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine

C11H13N5O — CID 73440609

IUPAC(1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine
SMILESCc1oc2ncn3nc([C@H](C)N)nc3c2c1C
InChIInChI=1S/C11H13N5O/c1-5-7(3)17-11-8(5)10-14-9(6(2)12)15-16(10)4-13-11/h4,6H,12H2,1-3H3/t6-/m0/s1
InChIKeyIUDBXXGUBDXNHV-LURJTMIESA-N
MW231.26 g/mol
LogP1.51
Rot. Bonds1

About (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine

(1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine (PubChem CID 73440609) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine
PubChem CID73440609
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name(1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine
SMILESCc1oc2ncn3nc([C@H](C)N)nc3c2c1C
InChIInChI=1S/C11H13N5O/c1-5-7(3)17-11-8(5)10-14-9(6(2)12)15-16(10)4-13-11/h4,6H,12H2,1-3H3/t6-/m0/s1
InChIKeyIUDBXXGUBDXNHV-LURJTMIESA-N
XLogP1.51
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine?
The IUPAC name of (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine (CID 73440609) is (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine.
What is the SMILES notation for (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine?
The canonical SMILES for (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine is Cc1oc2ncn3nc([C@H](C)N)nc3c2c1C.
What is the InChIKey of (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine?
The InChIKey is IUDBXXGUBDXNHV-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N5O/c1-5-7(3)17-11-8(5)10-14-9(6(2)12)15-16(10)4-13-11/h4,6H,12H2,1-3H3/t6-/m0/s1.
What are the key properties of (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine?
(1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine has a molecular weight of 231.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethanamine is sourced from PubChem (CID 73440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).