(7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione

C15H26N2O2 — CID 71759820

IUPAC(7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESCC[C@H]1C/C=C\C[C@@H](C(C)C)NC(=O)CCC(=O)N1
InChIInChI=1S/C15H26N2O2/c1-4-12-7-5-6-8-13(11(2)3)17-15(19)10-9-14(18)16-12/h5-6,11-13H,4,7-10H2,1-3H3,(H,16,18)(H,17,19)/b6-5-/t12-,13-/m0/s1
InChIKeyHNURNWBFEWEPFZ-IBPBTGAJSA-N
MW266.38 g/mol
LogP2.15
Rot. Bonds2

About (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione

(7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione (PubChem CID 71759820) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione.

Molecular Properties

Compound Name(7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione
PubChem CID71759820
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name(7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESCC[C@H]1C/C=C\C[C@@H](C(C)C)NC(=O)CCC(=O)N1
InChIInChI=1S/C15H26N2O2/c1-4-12-7-5-6-8-13(11(2)3)17-15(19)10-9-14(18)16-12/h5-6,11-13H,4,7-10H2,1-3H3,(H,16,18)(H,17,19)/b6-5-/t12-,13-/m0/s1
InChIKeyHNURNWBFEWEPFZ-IBPBTGAJSA-N
XLogP2.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
The IUPAC name of (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione (CID 71759820) is (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione.
What is the SMILES notation for (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
The canonical SMILES for (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione is CC[C@H]1C/C=C\C[C@@H](C(C)C)NC(=O)CCC(=O)N1.
What is the InChIKey of (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
The InChIKey is HNURNWBFEWEPFZ-IBPBTGAJSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-4-12-7-5-6-8-13(11(2)3)17-15(19)10-9-14(18)16-12/h5-6,11-13H,4,7-10H2,1-3H3,(H,16,18)(H,17,19)/b6-5-/t12-,13-/m0/s1.
What are the key properties of (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
(7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione has a molecular weight of 266.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9Z,12S)-7-ethyl-12-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione is sourced from PubChem (CID 71759820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).