(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene

C20H22N2O — CID 11370226

IUPAC(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene
SMILESC=C1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4C[C@@H]1N3C/C2=C/C
InChIInChI=1S/C20H22N2O/c1-4-12-10-22-18-9-16-14-6-5-13(23-3)7-17(14)21-20(16)19(22)8-15(12)11(18)2/h4-7,15,18-19,21H,2,8-10H2,1,3H3/b12-4-/t15-,18-,19-/m0/s1
InChIKeyJBSOUNASMNDTGC-QBXFZIGBSA-N
MW306.41 g/mol
LogP3.98
Rot. Bonds1

About (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene

(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene (PubChem CID 11370226) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene
PubChem CID11370226
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene
SMILESC=C1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4C[C@@H]1N3C/C2=C/C
InChIInChI=1S/C20H22N2O/c1-4-12-10-22-18-9-16-14-6-5-13(23-3)7-17(14)21-20(16)19(22)8-15(12)11(18)2/h4-7,15,18-19,21H,2,8-10H2,1,3H3/b12-4-/t15-,18-,19-/m0/s1
InChIKeyJBSOUNASMNDTGC-QBXFZIGBSA-N
XLogP3.98
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,12S,14S,15E)-15-ethylidene-7-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene
CID 71764679
(1S,12S,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-one
CID 135004546
[(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
(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
15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 5242613
[(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
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
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
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 (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene (CID 11370226) is (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene is C=C1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4C[C@@H]1N3C/C2=C/C.
What is the InChIKey of (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene?
The InChIKey is JBSOUNASMNDTGC-QBXFZIGBSA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-12-10-22-18-9-16-14-6-5-13(23-3)7-17(14)21-20(16)19(22)8-15(12)11(18)2/h4-7,15,18-19,21H,2,8-10H2,1,3H3/b12-4-/t15-,18-,19-/m0/s1.
What are the key properties of (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene?
(1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene has a molecular weight of 306.41 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R,15E)-15-ethylidene-6-methoxy-13-methylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 11370226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).