(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene

C26H40N2 — CID 10407437

IUPAC(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
SMILESC1=C2CC/C=C\CCCCN3CC[C@H]4[C@@H]1CN1CCCC/C=C\CC[C@@]4(C3)[C@H]21
InChIInChI=1S/C26H40N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,23-25H,3-4,7-18,20-21H2/b5-1-,6-2-/t23-,24-,25-,26-/m0/s1
InChIKeyWWQLAWPZBZACNJ-CCNZYGDDSA-N
MW380.62 g/mol
LogP5.58
Rot. Bonds

About (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene

(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene (PubChem CID 10407437) has the molecular formula C26H40N2 and a molecular weight of 380.62 g/mol. Its IUPAC name is (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene.

Molecular Properties

Compound Name(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
PubChem CID10407437
Molecular FormulaC26H40N2
Molecular Weight380.62 g/mol
Exact Mass380.32
IUPAC Name(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
SMILESC1=C2CC/C=C\CCCCN3CC[C@H]4[C@@H]1CN1CCCC/C=C\CC[C@@]4(C3)[C@H]21
InChIInChI=1S/C26H40N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,23-25H,3-4,7-18,20-21H2/b5-1-,6-2-/t23-,24-,25-,26-/m0/s1
InChIKeyWWQLAWPZBZACNJ-CCNZYGDDSA-N
XLogP5.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 55.58
H-Bond Donors ≤ 50
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 (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene?
The IUPAC name of (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene (CID 10407437) is (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene.
What is the SMILES notation for (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene?
The canonical SMILES for (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene is C1=C2CC/C=C\CCCCN3CC[C@H]4[C@@H]1CN1CCCC/C=C\CC[C@@]4(C3)[C@H]21.
What is the InChIKey of (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene?
The InChIKey is WWQLAWPZBZACNJ-CCNZYGDDSA-N. The full InChI is InChI=1S/C26H40N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,23-25H,3-4,7-18,20-21H2/b5-1-,6-2-/t23-,24-,25-,26-/m0/s1.
What are the key properties of (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene?
(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene has a molecular weight of 380.62 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene is sourced from PubChem (CID 10407437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).