(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol

C26H40N2O — CID 101185845

IUPAC(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol
SMILESO[C@@H]1CN2CCCC/C=C\CCC3=C[C@H]4CN5CCC/C=C\CCC[C@](C2)([C@@H]14)[C@H]35
InChIInChI=1S/C26H40N2O/c29-23-19-27-15-11-7-3-1-5-9-13-21-17-22-18-28-16-12-8-4-2-6-10-14-26(20-27,24(22)23)25(21)28/h1-2,4-5,17,22-25,29H,3,6-16,18-20H2/b4-2-,5-1-/t22-,23+,24+,25-,26-/m0/s1
InChIKeyRAKIOMSIKLAZMR-DAEMCXCQSA-N
MW396.62 g/mol
LogP4.55
Rot. Bonds

About (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol

(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol (PubChem CID 101185845) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol
PubChem CID101185845
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol
SMILESO[C@@H]1CN2CCCC/C=C\CCC3=C[C@H]4CN5CCC/C=C\CCC[C@](C2)([C@@H]14)[C@H]35
InChIInChI=1S/C26H40N2O/c29-23-19-27-15-11-7-3-1-5-9-13-21-17-22-18-28-16-12-8-4-2-6-10-14-26(20-27,24(22)23)25(21)28/h1-2,4-5,17,22-25,29H,3,6-16,18-20H2/b4-2-,5-1-/t22-,23+,24+,25-,26-/m0/s1
InChIKeyRAKIOMSIKLAZMR-DAEMCXCQSA-N
XLogP4.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol with MolForge

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Related Compounds

9H,11H-1,13-Methano-10,15-[3]tetradeceno-2H-azecino[2,3-i]isoquinolin-7-ol, 7,8,12,12a,13,15a-hexahydro-, (3Z,5Z,26Z)-
CID 16728497
Ingenamine G
CID 21777811
(1R,2R,14Z,21R,22R,27E,29Z,31S)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol
CID 162956144
(1S,2R,6E,9Z,12E,18S,19R,20R,27E)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol
CID 162966274
dihydroingenamine D
CID 163052510
(1R,3R,10Z,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 155931158
2-(1,2,3,4,5,8-Hexahydro-3-hydroxynaphthalenyl)-1-methylpiperidine
CID 20387378
3-[(1-Methylpiperidin-2-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 20387389
(1S,2R,3R,10Z,16S,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 21729212
(2S,3R)-3-[(1-methylpiperidin-2-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 54180290
(2R,3S)-3-[(1-methylpiperidin-2-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 70606607
(1S,2R,3S,10Z,16S,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 153274287

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol?
The IUPAC name of (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol (CID 101185845) is (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol.
What is the SMILES notation for (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol?
The canonical SMILES for (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol is O[C@@H]1CN2CCCC/C=C\CCC3=C[C@H]4CN5CCC/C=C\CCC[C@](C2)([C@@H]14)[C@H]35.
What is the InChIKey of (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol?
The InChIKey is RAKIOMSIKLAZMR-DAEMCXCQSA-N. The full InChI is InChI=1S/C26H40N2O/c29-23-19-27-15-11-7-3-1-5-9-13-21-17-22-18-28-16-12-8-4-2-6-10-14-26(20-27,24(22)23)25(21)28/h1-2,4-5,17,22-25,29H,3,6-16,18-20H2/b4-2-,5-1-/t22-,23+,24+,25-,26-/m0/s1.
What are the key properties of (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol?
(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol has a molecular weight of 396.62 g/mol, XLogP of 4.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol is sourced from PubChem (CID 101185845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).