N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine

C39H66N6O5 — CID 142142525

IUPACN-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine
SMILESCC(C)(C)N.CNOC(C)C.COC1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CN(C)c1ccccc1
InChIInChI=1S/C31H44N4O4.C4H11NO.C4H11N/c1-34(26-15-7-4-8-16-26)22-30(38)32-19-29(37)33-27(17-23-11-5-3-6-12-23)28(36)21-35-20-25-14-10-9-13-24(25)18-31(35)39-2;1-4(2)6-5-3;1-4(2,3)5/h3-8,11-12,15-16,24-25,27-28,31,36H,9-10,13-14,17-22H2,1-2H3,(H,32,38)(H,33,37);4-5H,1-3H3;5H2,1-3H3
InChIKeyFUGOLEBOKPZEIG-UHFFFAOYSA-N
MW698.99 g/mol
LogP4.10
Rot. Bonds14

About N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine

N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine (PubChem CID 142142525) has the molecular formula C39H66N6O5 and a molecular weight of 698.99 g/mol. Its IUPAC name is N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine.

Molecular Properties

Compound NameN-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine
PubChem CID142142525
Molecular FormulaC39H66N6O5
Molecular Weight698.99 g/mol
Exact Mass698.51
IUPAC NameN-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine
SMILESCC(C)(C)N.CNOC(C)C.COC1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CN(C)c1ccccc1
InChIInChI=1S/C31H44N4O4.C4H11NO.C4H11N/c1-34(26-15-7-4-8-16-26)22-30(38)32-19-29(37)33-27(17-23-11-5-3-6-12-23)28(36)21-35-20-25-14-10-9-13-24(25)18-31(35)39-2;1-4(2)6-5-3;1-4(2,3)5/h3-8,11-12,15-16,24-25,27-28,31,36H,9-10,13-14,17-22H2,1-2H3,(H,32,38)(H,33,37);4-5H,1-3H3;5H2,1-3H3
InChIKeyFUGOLEBOKPZEIG-UHFFFAOYSA-N
XLogP4.10
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.99
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine with MolForge

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Related Compounds

N-tert-butyl-2-[3-[[2-[[2-[ethyl(methyl)amino]acetyl]amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142366
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890711
(4aS)-2-[(2R)-3-[(2-acetamidoacetyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142483
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 142142441
N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142429
(3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142489
ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane
CID 142142434
N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142352
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890710
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine?
The IUPAC name of N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine (CID 142142525) is N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine.
What is the SMILES notation for N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine?
The canonical SMILES for N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine is CC(C)(C)N.CNOC(C)C.COC1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CN(C)c1ccccc1.
What is the InChIKey of N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine?
The InChIKey is FUGOLEBOKPZEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4.C4H11NO.C4H11N/c1-34(26-15-7-4-8-16-26)22-30(38)32-19-29(37)33-27(17-23-11-5-3-6-12-23)28(36)21-35-20-25-14-10-9-13-24(25)18-31(35)39-2;1-4(2)6-5-3;1-4(2,3)5/h3-8,11-12,15-16,24-25,27-28,31,36H,9-10,13-14,17-22H2,1-2H3,(H,32,38)(H,33,37);4-5H,1-3H3;5H2,1-3H3.
What are the key properties of N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine?
N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine has a molecular weight of 698.99 g/mol, XLogP of 4.10, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine is sourced from PubChem (CID 142142525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).