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

C14H24N2O2 — CID 71758960

IUPAC(3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESCC(C)[C@@H]1C/C=C\CCNC(=O)[C@@H](C)CC(=O)N1
InChIInChI=1S/C14H24N2O2/c1-10(2)12-7-5-4-6-8-15-14(18)11(3)9-13(17)16-12/h4-5,10-12H,6-9H2,1-3H3,(H,15,18)(H,16,17)/b5-4-/t11-,12-/m0/s1
InChIKeyVHPXHVMQYGDAQE-DFPOMNKCSA-N
MW252.36 g/mol
LogP1.62
Rot. Bonds1

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

(3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione (PubChem CID 71758960) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione.

Molecular Properties

Compound Name(3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione
PubChem CID71758960
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESCC(C)[C@@H]1C/C=C\CCNC(=O)[C@@H](C)CC(=O)N1
InChIInChI=1S/C14H24N2O2/c1-10(2)12-7-5-4-6-8-15-14(18)11(3)9-13(17)16-12/h4-5,10-12H,6-9H2,1-3H3,(H,15,18)(H,16,17)/b5-4-/t11-,12-/m0/s1
InChIKeyVHPXHVMQYGDAQE-DFPOMNKCSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.62
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)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
The IUPAC name of (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione (CID 71758960) is (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione.
What is the SMILES notation for (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
The canonical SMILES for (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione is CC(C)[C@@H]1C/C=C\CCNC(=O)[C@@H](C)CC(=O)N1.
What is the InChIKey of (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
The InChIKey is VHPXHVMQYGDAQE-DFPOMNKCSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-10(2)12-7-5-4-6-8-15-14(18)11(3)9-13(17)16-12/h4-5,10-12H,6-9H2,1-3H3,(H,15,18)(H,16,17)/b5-4-/t11-,12-/m0/s1.
What are the key properties of (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione?
(3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione has a molecular weight of 252.36 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,9Z)-3-methyl-7-propan-2-yl-1,6-diazacyclododec-9-ene-2,5-dione is sourced from PubChem (CID 71758960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).