(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide

C27H41N3O3 — CID 126418485

IUPAC(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](C(=O)N(CCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H41N3O3/c1-4-20(2)25(30-19-21-10-5-6-12-23(21)26(30)31)27(32)29(16-17-33-3)18-22-11-9-15-28-14-8-7-13-24(22)28/h5-6,10,12,20,22,24-25H,4,7-9,11,13-19H2,1-3H3/t20-,22-,24+,25+/m0/s1
InChIKeyXYBSMJKCXSZSFX-MMTHZHQFSA-N
MW455.64 g/mol
LogP3.80
Rot. Bonds9

About (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide

(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 126418485) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID126418485
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](C(=O)N(CCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H41N3O3/c1-4-20(2)25(30-19-21-10-5-6-12-23(21)26(30)31)27(32)29(16-17-33-3)18-22-11-9-15-28-14-8-7-13-24(22)28/h5-6,10,12,20,22,24-25H,4,7-9,11,13-19H2,1-3H3/t20-,22-,24+,25+/m0/s1
InChIKeyXYBSMJKCXSZSFX-MMTHZHQFSA-N
XLogP3.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide (CID 126418485) is (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide is CC[C@H](C)[C@H](C(=O)N(CCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is XYBSMJKCXSZSFX-MMTHZHQFSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-4-20(2)25(30-19-21-10-5-6-12-23(21)26(30)31)27(32)29(16-17-33-3)18-22-11-9-15-28-14-8-7-13-24(22)28/h5-6,10,12,20,22,24-25H,4,7-9,11,13-19H2,1-3H3/t20-,22-,24+,25+/m0/s1.
What are the key properties of (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
(2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 455.64 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 126418485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).