N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide

C29H31N3O4 — CID 46902497

IUPACN-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide
SMILESCc1ccccc1Oc1ccc2c(c1)[C@@H]1C[C@H](N(C)C(=O)c3cccnc3)[C@H]([C@H](C)O)C(=O)N1CC2
InChIInChI=1S/C29H31N3O4/c1-18-7-4-5-9-26(18)36-22-11-10-20-12-14-32-24(23(20)15-22)16-25(27(19(2)33)29(32)35)31(3)28(34)21-8-6-13-30-17-21/h4-11,13,15,17,19,24-25,27,33H,12,14,16H2,1-3H3/t19-,24-,25-,27-/m0/s1
InChIKeyHJXFDCBORNDRNA-MUSDWVDSSA-N
MW485.58 g/mol
LogP4.15
Rot. Bonds5

About N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide

N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide (PubChem CID 46902497) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide
PubChem CID46902497
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide
SMILESCc1ccccc1Oc1ccc2c(c1)[C@@H]1C[C@H](N(C)C(=O)c3cccnc3)[C@H]([C@H](C)O)C(=O)N1CC2
InChIInChI=1S/C29H31N3O4/c1-18-7-4-5-9-26(18)36-22-11-10-20-12-14-32-24(23(20)15-22)16-25(27(19(2)33)29(32)35)31(3)28(34)21-8-6-13-30-17-21/h4-11,13,15,17,19,24-25,27,33H,12,14,16H2,1-3H3/t19-,24-,25-,27-/m0/s1
InChIKeyHJXFDCBORNDRNA-MUSDWVDSSA-N
XLogP4.15
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide (CID 46902497) is N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide is Cc1ccccc1Oc1ccc2c(c1)[C@@H]1C[C@H](N(C)C(=O)c3cccnc3)[C@H]([C@H](C)O)C(=O)N1CC2.
What is the InChIKey of N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is HJXFDCBORNDRNA-MUSDWVDSSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-18-7-4-5-9-26(18)36-22-11-10-20-12-14-32-24(23(20)15-22)16-25(27(19(2)33)29(32)35)31(3)28(34)21-8-6-13-30-17-21/h4-11,13,15,17,19,24-25,27,33H,12,14,16H2,1-3H3/t19-,24-,25-,27-/m0/s1.
What are the key properties of N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide?
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenoxy)-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 46902497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).