N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide

C26H29N3O3 — CID 46902356

IUPACN-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide
SMILESCc1ccccc1C(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C26H29N3O3/c1-15-8-4-5-9-17(15)25(31)28(3)21-14-22-24-19(18-10-6-7-11-20(18)27-24)12-13-29(22)26(32)23(21)16(2)30/h4-11,16,21-23,27,30H,12-14H2,1-3H3/t16-,21-,22-,23-/m0/s1
InChIKeyDQPXCBDWRAAMCQ-KKPKCPPISA-N
MW431.54 g/mol
LogP3.44
Rot. Bonds3

About N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide

N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide (PubChem CID 46902356) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide
PubChem CID46902356
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide
SMILESCc1ccccc1C(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C26H29N3O3/c1-15-8-4-5-9-17(15)25(31)28(3)21-14-22-24-19(18-10-6-7-11-20(18)27-24)12-13-29(22)26(32)23(21)16(2)30/h4-11,16,21-23,27,30H,12-14H2,1-3H3/t16-,21-,22-,23-/m0/s1
InChIKeyDQPXCBDWRAAMCQ-KKPKCPPISA-N
XLogP3.44
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide?
The IUPAC name of N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide (CID 46902356) is N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide?
The canonical SMILES for N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide is Cc1ccccc1C(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O.
What is the InChIKey of N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide?
The InChIKey is DQPXCBDWRAAMCQ-KKPKCPPISA-N. The full InChI is InChI=1S/C26H29N3O3/c1-15-8-4-5-9-17(15)25(31)28(3)21-14-22-24-19(18-10-6-7-11-20(18)27-24)12-13-29(22)26(32)23(21)16(2)30/h4-11,16,21-23,27,30H,12-14H2,1-3H3/t16-,21-,22-,23-/m0/s1.
What are the key properties of N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide?
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 46902356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).