(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene

C19H24N2O — CID 6352277

IUPAC(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2CCCC[C@@H]2[C@@H]31
InChIInChI=1S/C19H24N2O/c1-22-13-6-7-17-16(10-13)15-8-9-21-11-12-4-2-3-5-14(12)19(21)18(15)20-17/h6-7,10,12,14,19-20H,2-5,8-9,11H2,1H3/t12-,14+,19+/m1/s1
InChIKeyHKCFIODYAGNXJQ-UHYGZKCKSA-N
MW296.41 g/mol
LogP3.90
Rot. Bonds1

About (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene

(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene (PubChem CID 6352277) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene.

Molecular Properties

Compound Name(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene
PubChem CID6352277
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2CCCC[C@@H]2[C@@H]31
InChIInChI=1S/C19H24N2O/c1-22-13-6-7-17-16(10-13)15-8-9-21-11-12-4-2-3-5-14(12)19(21)18(15)20-17/h6-7,10,12,14,19-20H,2-5,8-9,11H2,1H3/t12-,14+,19+/m1/s1
InChIKeyHKCFIODYAGNXJQ-UHYGZKCKSA-N
XLogP3.90
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 126489455
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
7-methoxy-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872491
(1R,15S,17S)-7-methoxy-16-propan-2-yl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene
CID 172506186
7-methoxy-3-nitroso-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 54166241
7-methoxy-12-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872755
(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate
CID 70207438
acetylene;7-methoxy-16-methyl-3,12-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 177142000
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
methyl (1S,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163019272
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene?
The IUPAC name of (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene (CID 6352277) is (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene.
What is the SMILES notation for (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene?
The canonical SMILES for (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene is COc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2CCCC[C@@H]2[C@@H]31.
What is the InChIKey of (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene?
The InChIKey is HKCFIODYAGNXJQ-UHYGZKCKSA-N. The full InChI is InChI=1S/C19H24N2O/c1-22-13-6-7-17-16(10-13)15-8-9-21-11-12-4-2-3-5-14(12)19(21)18(15)20-17/h6-7,10,12,14,19-20H,2-5,8-9,11H2,1H3/t12-,14+,19+/m1/s1.
What are the key properties of (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene?
(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene has a molecular weight of 296.41 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene is sourced from PubChem (CID 6352277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).