(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

C25H29N3O3 — CID 46902335

IUPAC(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCN[C@H]1C[C@H]2c3[nH]c4ccc(-c5ccc(OC)cc5)cc4c3CCN2C(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C25H29N3O3/c1-14(29)23-21(26-2)13-22-24-18(10-11-28(22)25(23)30)19-12-16(6-9-20(19)27-24)15-4-7-17(31-3)8-5-15/h4-9,12,14,21-23,26-27,29H,10-11,13H2,1-3H3/t14-,21-,22-,23-/m0/s1
InChIKeyOFUNYWKTZGLIMO-KHWSRKGVSA-N
MW419.53 g/mol
LogP3.26
Rot. Bonds4

About (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (PubChem CID 46902335) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
PubChem CID46902335
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCN[C@H]1C[C@H]2c3[nH]c4ccc(-c5ccc(OC)cc5)cc4c3CCN2C(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C25H29N3O3/c1-14(29)23-21(26-2)13-22-24-18(10-11-28(22)25(23)30)19-12-16(6-9-20(19)27-24)15-4-7-17(31-3)8-5-15/h4-9,12,14,21-23,26-27,29H,10-11,13H2,1-3H3/t14-,21-,22-,23-/m0/s1
InChIKeyOFUNYWKTZGLIMO-KHWSRKGVSA-N
XLogP3.26
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The IUPAC name of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (CID 46902335) is (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The canonical SMILES for (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is CN[C@H]1C[C@H]2c3[nH]c4ccc(-c5ccc(OC)cc5)cc4c3CCN2C(=O)[C@H]1[C@H](C)O.
What is the InChIKey of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The InChIKey is OFUNYWKTZGLIMO-KHWSRKGVSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-14(29)23-21(26-2)13-22-24-18(10-11-28(22)25(23)30)19-12-16(6-9-20(19)27-24)15-4-7-17(31-3)8-5-15/h4-9,12,14,21-23,26-27,29H,10-11,13H2,1-3H3/t14-,21-,22-,23-/m0/s1.
What are the key properties of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one has a molecular weight of 419.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-9-(4-methoxyphenyl)-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 46902335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).