(3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione

C15H26N2O2 — CID 71760704

IUPAC(3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESCC[C@H]1C/C=C\C[C@H](CC)NC(=O)[C@@H](C)CC(=O)N1
InChIInChI=1S/C15H26N2O2/c1-4-12-8-6-7-9-13(5-2)17-15(19)11(3)10-14(18)16-12/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,16,18)(H,17,19)/b7-6-/t11-,12-,13-/m0/s1
InChIKeyKQFLHALIRPSVNP-MGTGEQGZSA-N
MW266.38 g/mol
LogP2.15
Rot. Bonds2

About (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione

(3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione (PubChem CID 71760704) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione.

Molecular Properties

Compound Name(3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione
PubChem CID71760704
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name(3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESCC[C@H]1C/C=C\C[C@H](CC)NC(=O)[C@@H](C)CC(=O)N1
InChIInChI=1S/C15H26N2O2/c1-4-12-8-6-7-9-13(5-2)17-15(19)11(3)10-14(18)16-12/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,16,18)(H,17,19)/b7-6-/t11-,12-,13-/m0/s1
InChIKeyKQFLHALIRPSVNP-MGTGEQGZSA-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 (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione?
The IUPAC name of (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione (CID 71760704) is (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione.
What is the SMILES notation for (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione?
The canonical SMILES for (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione is CC[C@H]1C/C=C\C[C@H](CC)NC(=O)[C@@H](C)CC(=O)N1.
What is the InChIKey of (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione?
The InChIKey is KQFLHALIRPSVNP-MGTGEQGZSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-4-12-8-6-7-9-13(5-2)17-15(19)11(3)10-14(18)16-12/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,16,18)(H,17,19)/b7-6-/t11-,12-,13-/m0/s1.
What are the key properties of (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione?
(3S,7S,9Z,12S)-7,12-diethyl-3-methyl-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 (3S,7S,9Z,12S)-7,12-diethyl-3-methyl-1,6-diazacyclododec-9-ene-2,5-dione is sourced from PubChem (CID 71760704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).