(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol

C19H22N2O2 — CID 102334555

IUPAC(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol
SMILESC/C=C1/CN2C3CC1C(CO)C2[C@H](O)c1c3[nH]c2ccccc12
InChIInChI=1S/C19H22N2O2/c1-2-10-8-21-15-7-12(10)13(9-22)18(21)19(23)16-11-5-3-4-6-14(11)20-17(15)16/h2-6,12-13,15,18-20,22-23H,7-9H2,1H3/b10-2-/t12?,13?,15?,18?,19-/m1/s1
InChIKeyKDRFNXOMCKQGNV-CLGUQDMZSA-N
MW310.40 g/mol
LogP2.51
Rot. Bonds1

About (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol

(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol (PubChem CID 102334555) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol.

Molecular Properties

Compound Name(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol
PubChem CID102334555
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol
SMILESC/C=C1/CN2C3CC1C(CO)C2[C@H](O)c1c3[nH]c2ccccc12
InChIInChI=1S/C19H22N2O2/c1-2-10-8-21-15-7-12(10)13(9-22)18(21)19(23)16-11-5-3-4-6-14(11)20-17(15)16/h2-6,12-13,15,18-20,22-23H,7-9H2,1H3/b10-2-/t12?,13?,15?,18?,19-/m1/s1
InChIKeyKDRFNXOMCKQGNV-CLGUQDMZSA-N
XLogP2.51
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol with MolForge

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Related Compounds

[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
(1S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 51346118
(12S,14S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 6398567
[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
[(1S,12S,14R,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 20840023
5-ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene
CID 72811236
(1S,12S,13S,14R)-13-(dimethoxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene
CID 162944549
[(1R,12R,13R,14S,15E)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 18389359
methyl (1S,11S,12R,13E)-15-(2-acetyloxyethyl)-13-ethylidene-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 10738679
(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 11471452

Frequently Asked Questions

What is the IUPAC name of (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol?
The IUPAC name of (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol (CID 102334555) is (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol.
What is the SMILES notation for (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol?
The canonical SMILES for (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol is C/C=C1/CN2C3CC1C(CO)C2[C@H](O)c1c3[nH]c2ccccc12.
What is the InChIKey of (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol?
The InChIKey is KDRFNXOMCKQGNV-CLGUQDMZSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-10-8-21-15-7-12(10)13(9-22)18(21)19(23)16-11-5-3-4-6-14(11)20-17(15)16/h2-6,12-13,15,18-20,22-23H,7-9H2,1H3/b10-2-/t12?,13?,15?,18?,19-/m1/s1.
What are the key properties of (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol?
(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol has a molecular weight of 310.40 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol is sourced from PubChem (CID 102334555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).