CID 154672899

C23H29BN2O4 — CID 154672899

IUPAC—
SMILES[B]C12C[C@H](/C(=C\OC)C(=O)OC)C(CC)CN1CCc1c2[nH]c2cccc(OC)c12
InChIInChI=1S/C23H29BN2O4/c1-5-14-12-26-10-9-15-20-18(7-6-8-19(20)29-3)25-21(15)23(26,24)11-16(14)17(13-28-2)22(27)30-4/h6-8,13-14,16,25H,5,9-12H2,1-4H3/b17-13+/t14?,16-,23?/m0/s1
InChIKeyLGEBARFNKCDJDJ-VXZXSBGTSA-N
MW408.31 g/mol
LogP3.11
Rot. Bonds5

About CID 154672899

CID 154672899 (PubChem CID 154672899) has the molecular formula C23H29BN2O4 and a molecular weight of 408.31 g/mol.

Molecular Properties

Compound NameCID 154672899
PubChem CID154672899
Molecular FormulaC23H29BN2O4
Molecular Weight408.31 g/mol
Exact Mass408.22
IUPAC Name—
SMILES[B]C12C[C@H](/C(=C\OC)C(=O)OC)C(CC)CN1CCc1c2[nH]c2cccc(OC)c12
InChIInChI=1S/C23H29BN2O4/c1-5-14-12-26-10-9-15-20-18(7-6-8-19(20)29-3)25-21(15)23(26,24)11-16(14)17(13-28-2)22(27)30-4/h6-8,13-14,16,25H,5,9-12H2,1-4H3/b17-13+/t14?,16-,23?/m0/s1
InChIKeyLGEBARFNKCDJDJ-VXZXSBGTSA-N
XLogP3.11
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 11741588
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3034396
methyl (E)-2-[(2R,3S)-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 155043710
methyl (E)-2-[(2S,3S)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389208
(1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-sulfonic acid
CID 163129964
methyl (E)-3-methoxy-2-[(2S,3S)-8-methoxy-3-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]prop-2-enoate
CID 146389210
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
CID 86310871
methyl 2-(3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 78299246
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
methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171042957
methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate
CID 154672910
methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 122662578

Frequently Asked Questions

What is the IUPAC name of CID 154672899?
The IUPAC name of CID 154672899 (CID 154672899) is not available.
What is the SMILES notation for CID 154672899?
The canonical SMILES for CID 154672899 is [B]C12C[C@H](/C(=C\OC)C(=O)OC)C(CC)CN1CCc1c2[nH]c2cccc(OC)c12.
What is the InChIKey of CID 154672899?
The InChIKey is LGEBARFNKCDJDJ-VXZXSBGTSA-N. The full InChI is InChI=1S/C23H29BN2O4/c1-5-14-12-26-10-9-15-20-18(7-6-8-19(20)29-3)25-21(15)23(26,24)11-16(14)17(13-28-2)22(27)30-4/h6-8,13-14,16,25H,5,9-12H2,1-4H3/b17-13+/t14?,16-,23?/m0/s1.
What are the key properties of CID 154672899?
CID 154672899 has a molecular weight of 408.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154672899 is sourced from PubChem (CID 154672899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).