(2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one

C16H27N5O — CID 101233493

IUPAC(2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one
SMILESCCCCCCNC1=C(N)N2C(=N[C@@H]3CCC[C@@H]32)N(C)C1=O
InChIInChI=1S/C16H27N5O/c1-3-4-5-6-10-18-13-14(17)21-12-9-7-8-11(12)19-16(21)20(2)15(13)22/h11-12,18H,3-10,17H2,1-2H3/t11-,12+/m1/s1
InChIKeyRLWGZMBGDKFSCM-NEPJUHHUSA-N
MW305.43 g/mol
LogP1.35
Rot. Bonds6

About (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one

(2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one (PubChem CID 101233493) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one.

Molecular Properties

Compound Name(2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one
PubChem CID101233493
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one
SMILESCCCCCCNC1=C(N)N2C(=N[C@@H]3CCC[C@@H]32)N(C)C1=O
InChIInChI=1S/C16H27N5O/c1-3-4-5-6-10-18-13-14(17)21-12-9-7-8-11(12)19-16(21)20(2)15(13)22/h11-12,18H,3-10,17H2,1-2H3/t11-,12+/m1/s1
InChIKeyRLWGZMBGDKFSCM-NEPJUHHUSA-N
XLogP1.35
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one?
The IUPAC name of (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one (CID 101233493) is (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one.
What is the SMILES notation for (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one?
The canonical SMILES for (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one is CCCCCCNC1=C(N)N2C(=N[C@@H]3CCC[C@@H]32)N(C)C1=O.
What is the InChIKey of (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one?
The InChIKey is RLWGZMBGDKFSCM-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H27N5O/c1-3-4-5-6-10-18-13-14(17)21-12-9-7-8-11(12)19-16(21)20(2)15(13)22/h11-12,18H,3-10,17H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one?
(2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one has a molecular weight of 305.43 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-12-amino-11-(hexylamino)-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-dien-10-one is sourced from PubChem (CID 101233493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).