methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate

C24H32N2O5 — CID 145374798

IUPACmethyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate
SMILESCCC1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)C2CCC1/C(=C\OC)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-5-15-13-26-12-11-24(28)21-18(7-6-8-20(21)30-3)25-22(24)19(26)10-9-16(15)17(14-29-2)23(27)31-4/h6-8,14-16,19,28H,5,9-13H2,1-4H3/b17-14+/t15?,16?,19?,24-/m0/s1
InChIKeyDMOAZGZJEHRMQP-MCWJCYKBSA-N
MW428.53 g/mol
LogP3.18
Rot. Bonds5

About methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate (PubChem CID 145374798) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate
PubChem CID145374798
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate
SMILESCCC1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)C2CCC1/C(=C\OC)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-5-15-13-26-12-11-24(28)21-18(7-6-8-20(21)30-3)25-22(24)19(26)10-9-16(15)17(14-29-2)23(27)31-4/h6-8,14-16,19,28H,5,9-13H2,1-4H3/b17-14+/t15?,16?,19?,24-/m0/s1
InChIKeyDMOAZGZJEHRMQP-MCWJCYKBSA-N
XLogP3.18
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

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-[(3R,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 154672889
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
(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
CID 159409764
methyl 2-(3-ethenyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 162867819
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
[(E)-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-enyl] formate
CID 89115474
(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
CID 174188612
methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 154672918

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate (CID 145374798) is methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate is CCC1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)C2CCC1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is DMOAZGZJEHRMQP-MCWJCYKBSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-5-15-13-26-12-11-24(28)21-18(7-6-8-20(21)30-3)25-22(24)19(26)10-9-16(15)17(14-29-2)23(27)31-4/h6-8,14-16,19,28H,5,9-13H2,1-4H3/b17-14+/t15?,16?,19?,24-/m0/s1.
What are the key properties of methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 428.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 145374798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).