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

C57H80N8O15 — CID 160680012

IUPAC7-[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
SMILESCc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4ccc(OCCOCCOCCOCCCC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C57H80N8O15/c1-41-5-10-48-51(34-41)60-40-57(48)15-20-62(38-42(57)2)39-54(67)43-13-18-63(19-14-43)56(69)52-35-44-6-9-47(37-50(44)61-52)80-33-32-79-31-30-77-27-24-74-21-3-4-46(66)8-12-55(68)59-17-23-76-26-29-78-28-25-75-22-16-58-49-11-7-45(64(70)71)36-53(49)65(72)73/h5-7,9-11,34-37,42-43,54,58,60-61,67H,3-4,8,12-33,38-40H2,1-2H3,(H,59,68)/t42-,54-,57+/m1/s1
InChIKeyROACALVEJGMDLX-LNUIXCFKSA-N
MW1117.31 g/mol
LogP6.05
Rot. Bonds36

About 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

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 (PubChem CID 160680012) has the molecular formula C57H80N8O15 and a molecular weight of 1117.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID160680012
Molecular FormulaC57H80N8O15
Molecular Weight1117.31 g/mol
Exact Mass1116.57
IUPAC Name7-[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
SMILESCc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4ccc(OCCOCCOCCOCCCC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C57H80N8O15/c1-41-5-10-48-51(34-41)60-40-57(48)15-20-62(38-42(57)2)39-54(67)43-13-18-63(19-14-43)56(69)52-35-44-6-9-47(37-50(44)61-52)80-33-32-79-31-30-77-27-24-74-21-3-4-46(66)8-12-55(68)59-17-23-76-26-29-78-28-25-75-22-16-58-49-11-7-45(64(70)71)36-53(49)65(72)73/h5-7,9-11,34-37,42-43,54,58,60-61,67H,3-4,8,12-33,38-40H2,1-2H3,(H,59,68)/t42-,54-,57+/m1/s1
InChIKeyROACALVEJGMDLX-LNUIXCFKSA-N
XLogP6.05
TPSA280.69 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.31
LogP ≤ 56.05
H-Bond Donors ≤ 55
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 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 with MolForge

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Related Compounds

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
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
[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
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
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
(2S)-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methylbutyl)propanamide
CID 92503706
ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-[5-(2,4-dinitroanilino)-4-oxopentoxy]butanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 159073417
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 67693961
(2S)-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 92765247
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4ccc(OCCOCCOCCOCCCC(=O)CCC(=O)NCCOCCOCCOCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4[nH]3)CC2)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is ROACALVEJGMDLX-LNUIXCFKSA-N. The full InChI is InChI=1S/C57H80N8O15/c1-41-5-10-48-51(34-41)60-40-57(48)15-20-62(38-42(57)2)39-54(67)43-13-18-63(19-14-43)56(69)52-35-44-6-9-47(37-50(44)61-52)80-33-32-79-31-30-77-27-24-74-21-3-4-46(66)8-12-55(68)59-17-23-76-26-29-78-28-25-75-22-16-58-49-11-7-45(64(70)71)36-53(49)65(72)73/h5-7,9-11,34-37,42-43,54,58,60-61,67H,3-4,8,12-33,38-40H2,1-2H3,(H,59,68)/t42-,54-,57+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1117.31 g/mol, XLogP of 6.05, 36 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160680012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).