N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne

C55H81N9O4S — CID 171516706

IUPACN-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne
SMILESC=CC#CC.C=CC(=C)CCCC(Cc1nc(-c2ccc3c(c2)c(CC(C)(C)CCC=O)c(-c2cccnc2C(C)OC)n3CC)cs1)NC(=O)C(C(C)C)N1CCC12CN(C)C2.CNC=O.NN
InChIInChI=1S/C48H66N6O3S.C5H6.C2H5NO.H4N2/c1-11-33(5)16-13-17-36(50-46(56)44(32(3)4)54-24-22-48(54)30-52(9)31-48)27-42-51-40(29-58-42)35-19-20-41-38(26-35)39(28-47(7,8)21-15-25-55)45(53(41)12-2)37-18-14-23-49-43(37)34(6)57-10;1-3-5-4-2;1-3-2-4;1-2/h11,14,18-20,23,25-26,29,32,34,36,44H,1,5,12-13,15-17,21-22,24,27-28,30-31H2,2-4,6-10H3,(H,50,56);3H,1H2,2H3;2H,1H3,(H,3,4);1-2H2
InChIKeyGLJYRDXDLDQWCY-UHFFFAOYSA-N
MW964.38 g/mol
LogP8.83
Rot. Bonds22

About N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne

N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne (PubChem CID 171516706) has the molecular formula C55H81N9O4S and a molecular weight of 964.38 g/mol. Its IUPAC name is N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne.

Molecular Properties

Compound NameN-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne
PubChem CID171516706
Molecular FormulaC55H81N9O4S
Molecular Weight964.38 g/mol
Exact Mass963.61
IUPAC NameN-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne
SMILESC=CC#CC.C=CC(=C)CCCC(Cc1nc(-c2ccc3c(c2)c(CC(C)(C)CCC=O)c(-c2cccnc2C(C)OC)n3CC)cs1)NC(=O)C(C(C)C)N1CCC12CN(C)C2.CNC=O.NN
InChIInChI=1S/C48H66N6O3S.C5H6.C2H5NO.H4N2/c1-11-33(5)16-13-17-36(50-46(56)44(32(3)4)54-24-22-48(54)30-52(9)31-48)27-42-51-40(29-58-42)35-19-20-41-38(26-35)39(28-47(7,8)21-15-25-55)45(53(41)12-2)37-18-14-23-49-43(37)34(6)57-10;1-3-5-4-2;1-3-2-4;1-2/h11,14,18-20,23,25-26,29,32,34,36,44H,1,5,12-13,15-17,21-22,24,27-28,30-31H2,2-4,6-10H3,(H,50,56);3H,1H2,2H3;2H,1H3,(H,3,4);1-2H2
InChIKeyGLJYRDXDLDQWCY-UHFFFAOYSA-N
XLogP8.83
TPSA173.73 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.38
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne with MolForge

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Launch Full Analysis

Related Compounds

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144760
[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine
CID 171517044
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde
CID 166145209
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144306
CID 171516462
CID 171516462
1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
CID 166116138
CID 166145059
CID 166145059
CID 166144645
CID 166144645
N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
CID 166144424
[3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166116253
3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid
CID 175892965
tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate
CID 162764146

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne?
The IUPAC name of N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne (CID 171516706) is N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne.
What is the SMILES notation for N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne?
The canonical SMILES for N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne is C=CC#CC.C=CC(=C)CCCC(Cc1nc(-c2ccc3c(c2)c(CC(C)(C)CCC=O)c(-c2cccnc2C(C)OC)n3CC)cs1)NC(=O)C(C(C)C)N1CCC12CN(C)C2.CNC=O.NN.
What is the InChIKey of N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne?
The InChIKey is GLJYRDXDLDQWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O3S.C5H6.C2H5NO.H4N2/c1-11-33(5)16-13-17-36(50-46(56)44(32(3)4)54-24-22-48(54)30-52(9)31-48)27-42-51-40(29-58-42)35-19-20-41-38(26-35)39(28-47(7,8)21-15-25-55)45(53(41)12-2)37-18-14-23-49-43(37)34(6)57-10;1-3-5-4-2;1-3-2-4;1-2/h11,14,18-20,23,25-26,29,32,34,36,44H,1,5,12-13,15-17,21-22,24,27-28,30-31H2,2-4,6-10H3,(H,50,56);3H,1H2,2H3;2H,1H3,(H,3,4);1-2H2.
What are the key properties of N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne?
N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne has a molecular weight of 964.38 g/mol, XLogP of 8.83, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-6-methylideneoct-7-en-2-yl]-3-methyl-2-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)butanamide;hydrazine;N-methylformamide;pent-1-en-3-yne is sourced from PubChem (CID 171516706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).