2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one

C43H61N3O7 — CID 69102405

IUPAC2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCOCCCC(O[C@H]1CN(C(=O)C(N)CC(C)C)C[C@@H](O)[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2c(c1)NCC2(C)C
InChIInChI=1S/C43H61N3O7/c1-29(2)23-35(44)42(48)46-25-37(47)41(30-14-17-33(18-15-30)52-22-10-21-51-27-32-11-7-8-12-38(32)50-6)40(26-46)53-39(13-9-20-49-5)31-16-19-34-36(24-31)45-28-43(34,3)4/h7-8,11-12,14-19,24,29,35,37,39-41,45,47H,9-10,13,20-23,25-28,44H2,1-6H3/t35?,37-,39?,40+,41+/m1/s1
InChIKeyWCEAUQSIUHCQKL-BMRGFXHMSA-N
MW731.97 g/mol
LogP6.60
Rot. Bonds19

About 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one

2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 69102405) has the molecular formula C43H61N3O7 and a molecular weight of 731.97 g/mol. Its IUPAC name is 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID69102405
Molecular FormulaC43H61N3O7
Molecular Weight731.97 g/mol
Exact Mass731.45
IUPAC Name2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCOCCCC(O[C@H]1CN(C(=O)C(N)CC(C)C)C[C@@H](O)[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2c(c1)NCC2(C)C
InChIInChI=1S/C43H61N3O7/c1-29(2)23-35(44)42(48)46-25-37(47)41(30-14-17-33(18-15-30)52-22-10-21-51-27-32-11-7-8-12-38(32)50-6)40(26-46)53-39(13-9-20-49-5)31-16-19-34-36(24-31)45-28-43(34,3)4/h7-8,11-12,14-19,24,29,35,37,39-41,45,47H,9-10,13,20-23,25-28,44H2,1-6H3/t35?,37-,39?,40+,41+/m1/s1
InChIKeyWCEAUQSIUHCQKL-BMRGFXHMSA-N
XLogP6.60
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.97
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
CID 69101935
(2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 71102665
(2S,3S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylpentan-1-one
CID 71102666
(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68884339
N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
CID 69106973
1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 89276771
benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68502154
(2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
CID 69102256
tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 54253597
[(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate
CID 67591182
6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one
CID 70303591
(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
CID 69102029

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one (CID 69102405) is 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one is COCCCC(O[C@H]1CN(C(=O)C(N)CC(C)C)C[C@@H](O)[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2c(c1)NCC2(C)C.
What is the InChIKey of 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is WCEAUQSIUHCQKL-BMRGFXHMSA-N. The full InChI is InChI=1S/C43H61N3O7/c1-29(2)23-35(44)42(48)46-25-37(47)41(30-14-17-33(18-15-30)52-22-10-21-51-27-32-11-7-8-12-38(32)50-6)40(26-46)53-39(13-9-20-49-5)31-16-19-34-36(24-31)45-28-43(34,3)4/h7-8,11-12,14-19,24,29,35,37,39-41,45,47H,9-10,13,20-23,25-28,44H2,1-6H3/t35?,37-,39?,40+,41+/m1/s1.
What are the key properties of 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one?
2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 731.97 g/mol, XLogP of 6.60, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,4S,5S)-3-[1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methoxybutoxy]-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 69102405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).