N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide

C56H79N9O15 — CID 146225799

IUPACN'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESCc1ccc2c(c1)NC[C@]21CCN(CC(O)C2CCN(C(=O)c3cc4c(OCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cccc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C56H79N9O15/c1-40-6-8-45-48(34-40)60-39-56(45)14-20-62(37-41(56)2)38-51(66)42-12-18-63(19-13-42)55(69)49-36-44-46(61-49)4-3-5-52(44)80-33-32-79-31-30-78-29-26-76-23-17-59-54(68)11-10-53(67)58-16-22-75-25-28-77-27-24-74-21-15-57-47-9-7-43(64(70)71)35-50(47)65(72)73/h3-9,34-36,41-42,51,57,60-61,66H,10-33,37-39H2,1-2H3,(H,58,67)(H,59,68)/t41-,51?,56+/m1/s1
InChIKeyHMTKQWTYKMBVIY-ZGVIAVNZSA-N
MW1118.30 g/mol
LogP4.81
Rot. Bonds35

About N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide

N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 146225799) has the molecular formula C56H79N9O15 and a molecular weight of 1118.30 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide
PubChem CID146225799
Molecular FormulaC56H79N9O15
Molecular Weight1118.30 g/mol
Exact Mass1117.57
IUPAC NameN'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESCc1ccc2c(c1)NC[C@]21CCN(CC(O)C2CCN(C(=O)c3cc4c(OCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cccc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C56H79N9O15/c1-40-6-8-45-48(34-40)60-39-56(45)14-20-62(37-41(56)2)38-51(66)42-12-18-63(19-13-42)55(69)49-36-44-46(61-49)4-3-5-52(44)80-33-32-79-31-30-78-29-26-76-23-17-59-54(68)11-10-53(67)58-16-22-75-25-28-77-27-24-74-21-15-57-47-9-7-43(64(70)71)35-50(47)65(72)73/h3-9,34-36,41-42,51,57,60-61,66H,10-33,37-39H2,1-2H3,(H,58,67)(H,59,68)/t41-,51?,56+/m1/s1
InChIKeyHMTKQWTYKMBVIY-ZGVIAVNZSA-N
XLogP4.81
TPSA292.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.30
LogP ≤ 54.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide with MolForge

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Related Compounds

7-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]-4-oxoheptanamide
CID 160680012
4-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-6-yl]oxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 146225814
4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
CID 142403287
[4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 91256512
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid
CID 166681912
3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 154706809
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 165180113

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The IUPAC name of N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide (CID 146225799) is N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The canonical SMILES for N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide is Cc1ccc2c(c1)NC[C@]21CCN(CC(O)C2CCN(C(=O)c3cc4c(OCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cccc4[nH]3)CC2)C[C@H]1C.
What is the InChIKey of N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The InChIKey is HMTKQWTYKMBVIY-ZGVIAVNZSA-N. The full InChI is InChI=1S/C56H79N9O15/c1-40-6-8-45-48(34-40)60-39-56(45)14-20-62(37-41(56)2)38-51(66)42-12-18-63(19-13-42)55(69)49-36-44-46(61-49)4-3-5-52(44)80-33-32-79-31-30-78-29-26-76-23-17-59-54(68)11-10-53(67)58-16-22-75-25-28-77-27-24-74-21-15-57-47-9-7-43(64(70)71)35-50(47)65(72)73/h3-9,34-36,41-42,51,57,60-61,66H,10-33,37-39H2,1-2H3,(H,58,67)(H,59,68)/t41-,51?,56+/m1/s1.
What are the key properties of N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 1118.30 g/mol, XLogP of 4.81, 35 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[2-[[2-[4-[2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-4-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 146225799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).