(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one

C12H21N5O — CID 166930522

IUPAC(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one
SMILESCC(C)C[C@@H]1N[C@H]2N=C(N)N3CCN(C1=O)[C@@]23C
InChIInChI=1S/C12H21N5O/c1-7(2)6-8-9(18)16-4-5-17-11(13)15-10(14-8)12(16,17)3/h7-8,10,14H,4-6H2,1-3H3,(H2,13,15)/t8-,10-,12+/m0/s1
InChIKeyOCIHFTNJLLZYAD-PTOFAABTSA-N
MW251.33 g/mol
LogP-0.48
Rot. Bonds2

About (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one

(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one (PubChem CID 166930522) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one.

Molecular Properties

Compound Name(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one
PubChem CID166930522
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one
SMILESCC(C)C[C@@H]1N[C@H]2N=C(N)N3CCN(C1=O)[C@@]23C
InChIInChI=1S/C12H21N5O/c1-7(2)6-8-9(18)16-4-5-17-11(13)15-10(14-8)12(16,17)3/h7-8,10,14H,4-6H2,1-3H3,(H2,13,15)/t8-,10-,12+/m0/s1
InChIKeyOCIHFTNJLLZYAD-PTOFAABTSA-N
XLogP-0.48
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one?
The IUPAC name of (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one (CID 166930522) is (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one.
What is the SMILES notation for (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one?
The canonical SMILES for (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one is CC(C)C[C@@H]1N[C@H]2N=C(N)N3CCN(C1=O)[C@@]23C.
What is the InChIKey of (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one?
The InChIKey is OCIHFTNJLLZYAD-PTOFAABTSA-N. The full InChI is InChI=1S/C12H21N5O/c1-7(2)6-8-9(18)16-4-5-17-11(13)15-10(14-8)12(16,17)3/h7-8,10,14H,4-6H2,1-3H3,(H2,13,15)/t8-,10-,12+/m0/s1.
What are the key properties of (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one?
(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one has a molecular weight of 251.33 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one is sourced from PubChem (CID 166930522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).