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

C28H29N3O3 — CID 46902493

IUPACN-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1cccnc1
InChIInChI=1S/C28H29N3O3/c1-18(32)26-25(30(2)27(33)22-9-6-13-29-17-22)16-24-23-15-21(19-7-4-3-5-8-19)11-10-20(23)12-14-31(24)28(26)34/h3-11,13,15,17-18,24-26,32H,12,14,16H2,1-2H3/t18-,24-,25-,26-/m0/s1
InChIKeyWVDGHUKOJXQDKJ-UZTPZCRESA-N
MW455.56 g/mol
LogP3.72
Rot. Bonds4

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

N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide (PubChem CID 46902493) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-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]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide
PubChem CID46902493
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1cccnc1
InChIInChI=1S/C28H29N3O3/c1-18(32)26-25(30(2)27(33)22-9-6-13-29-17-22)16-24-23-15-21(19-7-4-3-5-8-19)11-10-20(23)12-14-31(24)28(26)34/h3-11,13,15,17-18,24-26,32H,12,14,16H2,1-2H3/t18-,24-,25-,26-/m0/s1
InChIKeyWVDGHUKOJXQDKJ-UZTPZCRESA-N
XLogP3.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-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]-4-oxo-10-phenyl-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]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide (CID 46902493) is N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-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]-4-oxo-10-phenyl-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]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide is C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1cccnc1.
What is the InChIKey of N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is WVDGHUKOJXQDKJ-UZTPZCRESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18(32)26-25(30(2)27(33)22-9-6-13-29-17-22)16-24-23-15-21(19-7-4-3-5-8-19)11-10-20(23)12-14-31(24)28(26)34/h3-11,13,15,17-18,24-26,32H,12,14,16H2,1-2H3/t18-,24-,25-,26-/m0/s1.
What are the key properties of N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide?
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-10-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 46902493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).