(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine

C9H18N2 — CID 178190447

IUPAC(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine
SMILESCN1CCNC[C@H]2CCC[C@H]21
InChIInChI=1S/C9H18N2/c1-11-6-5-10-7-8-3-2-4-9(8)11/h8-10H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyIXGSUNYOVOHCOD-RKDXNWHRSA-N
MW154.26 g/mol
LogP0.69
Rot. Bonds

About (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine

(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine (PubChem CID 178190447) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine.

Molecular Properties

Compound Name(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine
PubChem CID178190447
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine
SMILESCN1CCNC[C@H]2CCC[C@H]21
InChIInChI=1S/C9H18N2/c1-11-6-5-10-7-8-3-2-4-9(8)11/h8-10H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyIXGSUNYOVOHCOD-RKDXNWHRSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine?
The IUPAC name of (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine (CID 178190447) is (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine.
What is the SMILES notation for (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine?
The canonical SMILES for (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine is CN1CCNC[C@H]2CCC[C@H]21.
What is the InChIKey of (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine?
The InChIKey is IXGSUNYOVOHCOD-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18N2/c1-11-6-5-10-7-8-3-2-4-9(8)11/h8-10H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine?
(5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine has a molecular weight of 154.26 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-1-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e][1,4]diazepine is sourced from PubChem (CID 178190447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).