[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol

C22H28N2O3 — CID 101288245

IUPAC[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol
SMILESC/C=C1\CO[C@@H](OC)[C@]2(CO)[C@H]1C[C@H]1c3c(c4ccccc4n32)CCN1C
InChIInChI=1S/C22H28N2O3/c1-4-14-12-27-21(26-3)22(13-25)17(14)11-19-20-16(9-10-23(19)2)15-7-5-6-8-18(15)24(20)22/h4-8,17,19,21,25H,9-13H2,1-3H3/b14-4+/t17-,19-,21+,22-/m0/s1
InChIKeyLOZYRTSBXQDHEG-VIOHEDNDSA-N
MW368.48 g/mol
LogP2.83
Rot. Bonds2

About [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol

[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol (PubChem CID 101288245) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol.

Molecular Properties

Compound Name[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol
PubChem CID101288245
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol
SMILESC/C=C1\CO[C@@H](OC)[C@]2(CO)[C@H]1C[C@H]1c3c(c4ccccc4n32)CCN1C
InChIInChI=1S/C22H28N2O3/c1-4-14-12-27-21(26-3)22(13-25)17(14)11-19-20-16(9-10-23(19)2)15-7-5-6-8-18(15)24(20)22/h4-8,17,19,21,25H,9-13H2,1-3H3/b14-4+/t17-,19-,21+,22-/m0/s1
InChIKeyLOZYRTSBXQDHEG-VIOHEDNDSA-N
XLogP2.83
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol
CID 162972164
(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol
CID 162951050
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
(2S,5S)-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-ol
CID 639317
methyl 14-ethylidene-10-[15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[11.4.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162994208
[(11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol
CID 163184340
methyl (1S,11S,12R,13E)-13-ethylidene-15-(2-hydroxyethyl)-3-methyl-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 11792452
methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10040228
14-hydroxy-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 611682
methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
CID 153284532
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
CID 163544487

Frequently Asked Questions

What is the IUPAC name of [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol?
The IUPAC name of [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol (CID 101288245) is [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol.
What is the SMILES notation for [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol?
The canonical SMILES for [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol is C/C=C1\CO[C@@H](OC)[C@]2(CO)[C@H]1C[C@H]1c3c(c4ccccc4n32)CCN1C.
What is the InChIKey of [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol?
The InChIKey is LOZYRTSBXQDHEG-VIOHEDNDSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-14-12-27-21(26-3)22(13-25)17(14)11-19-20-16(9-10-23(19)2)15-7-5-6-8-18(15)24(20)22/h4-8,17,19,21,25H,9-13H2,1-3H3/b14-4+/t17-,19-,21+,22-/m0/s1.
What are the key properties of [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol?
[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol has a molecular weight of 368.48 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol is sourced from PubChem (CID 101288245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).