N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide

C28H33N3O5 — CID 54657269

IUPACN-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2
InChIInChI=1S/C28H33N3O5/c1-3-26(32)29-20-8-11-24-22(14-20)28(34)30(2)23-10-9-21(36-25(23)17-35-24)15-27(33)31-13-12-18-6-4-5-7-19(18)16-31/h4-8,11,14,21,23,25H,3,9-10,12-13,15-17H2,1-2H3,(H,29,32)/t21-,23+,25+/m0/s1
InChIKeyLPIZBVBGNXMKFZ-QQKQFIJSSA-N
MW491.59 g/mol
LogP3.39
Rot. Bonds4

About N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide

N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide (PubChem CID 54657269) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
PubChem CID54657269
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC NameN-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2
InChIInChI=1S/C28H33N3O5/c1-3-26(32)29-20-8-11-24-22(14-20)28(34)30(2)23-10-9-21(36-25(23)17-35-24)15-27(33)31-13-12-18-6-4-5-7-19(18)16-31/h4-8,11,14,21,23,25H,3,9-10,12-13,15-17H2,1-2H3,(H,29,32)/t21-,23+,25+/m0/s1
InChIKeyLPIZBVBGNXMKFZ-QQKQFIJSSA-N
XLogP3.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide with MolForge

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Related Compounds

N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54656177
N-[(2S,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]acetamide
CID 54655999
N-[(2R,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]acetamide
CID 54655996
N-[(2R,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]acetamide
CID 54655993
N-[(2S,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]acetamide
CID 54656000
N-[(2R,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54654876
2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-(propanoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655024
N-[(2R,4aS,12aS)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657085
N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657079
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877
N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656485
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657388

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The IUPAC name of N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide (CID 54657269) is N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide.
What is the SMILES notation for N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The canonical SMILES for N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide is CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2.
What is the InChIKey of N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The InChIKey is LPIZBVBGNXMKFZ-QQKQFIJSSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-26(32)29-20-8-11-24-22(14-20)28(34)30(2)23-10-9-21(36-25(23)17-35-24)15-27(33)31-13-12-18-6-4-5-7-19(18)16-31/h4-8,11,14,21,23,25H,3,9-10,12-13,15-17H2,1-2H3,(H,29,32)/t21-,23+,25+/m0/s1.
What are the key properties of N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide has a molecular weight of 491.59 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide is sourced from PubChem (CID 54657269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).