1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one

C23H30N2O3 — CID 162854958

IUPAC1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one
SMILESCC[C@H]1C[C@@H]2C[C@H]3C4=Nc5ccc(OC)cc5[C@@]4(O)CCN([C@@H]13)[C@@H]2CC(C)=O
InChIInChI=1S/C23H30N2O3/c1-4-14-10-15-11-17-21(14)25(20(15)9-13(2)26)8-7-23(27)18-12-16(28-3)5-6-19(18)24-22(17)23/h5-6,12,14-15,17,20-21,27H,4,7-11H2,1-3H3/t14-,15+,17+,20+,21-,23-/m0/s1
InChIKeyBJSOUJIBHFZILQ-CTNXWAPESA-N
MW382.50 g/mol
LogP3.46
Rot. Bonds4

About 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one

1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one (PubChem CID 162854958) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one
PubChem CID162854958
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one
SMILESCC[C@H]1C[C@@H]2C[C@H]3C4=Nc5ccc(OC)cc5[C@@]4(O)CCN([C@@H]13)[C@@H]2CC(C)=O
InChIInChI=1S/C23H30N2O3/c1-4-14-10-15-11-17-21(14)25(20(15)9-13(2)26)8-7-23(27)18-12-16(28-3)5-6-19(18)24-22(17)23/h5-6,12,14-15,17,20-21,27H,4,7-11H2,1-3H3/t14-,15+,17+,20+,21-,23-/m0/s1
InChIKeyBJSOUJIBHFZILQ-CTNXWAPESA-N
XLogP3.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one with MolForge

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Related Compounds

methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 101288210
[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163160215
[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042620
[(1R,10S,12R,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042621
methyl 2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 91517859
methyl (Z)-2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 130473898
methyl (Z)-2-(3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 134610750
methyl 2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171034939
methyl (Z)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 15764978
methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389233
1-(4-ethylcyclohexyl)-6-methoxy-2,3-dihydroinden-1-ol
CID 79374140
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one?
The IUPAC name of 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one (CID 162854958) is 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one?
The canonical SMILES for 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one is CC[C@H]1C[C@@H]2C[C@H]3C4=Nc5ccc(OC)cc5[C@@]4(O)CCN([C@@H]13)[C@@H]2CC(C)=O.
What is the InChIKey of 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one?
The InChIKey is BJSOUJIBHFZILQ-CTNXWAPESA-N. The full InChI is InChI=1S/C23H30N2O3/c1-4-14-10-15-11-17-21(14)25(20(15)9-13(2)26)8-7-23(27)18-12-16(28-3)5-6-19(18)24-22(17)23/h5-6,12,14-15,17,20-21,27H,4,7-11H2,1-3H3/t14-,15+,17+,20+,21-,23-/m0/s1.
What are the key properties of 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one?
1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one has a molecular weight of 382.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one is sourced from PubChem (CID 162854958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).