(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane

C48H91N7O — CID 145208752

IUPAC(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane
SMILESC.CC.CC.CC.CC.CC.CCC1CCN(Cc2nccn2Cc2cc(C(CC/C(N)=C/N(N)CC)C(C)C(=O)Cc3ccccc3)ccc2C)CC1.CN
InChIInChI=1S/C36H52N6O.5C2H6.CH5N.CH4/c1-5-29-16-19-40(20-17-29)26-36-39-18-21-41(36)24-32-23-31(13-12-27(32)3)34(15-14-33(37)25-42(38)6-2)28(4)35(43)22-30-10-8-7-9-11-30;6*1-2;/h7-13,18,21,23,25,28-29,34H,5-6,14-17,19-20,22,24,26,37-38H2,1-4H3;5*1-2H3;2H2,1H3;1H4/b33-25-;;;;;;;
InChIKeyGIUCJLWUBOYTEE-GJTOORBPSA-N
MW782.30 g/mol
LogP11.51
Rot. Bonds15

About (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane

(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane (PubChem CID 145208752) has the molecular formula C48H91N7O and a molecular weight of 782.30 g/mol. Its IUPAC name is (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane.

Molecular Properties

Compound Name(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane
PubChem CID145208752
Molecular FormulaC48H91N7O
Molecular Weight782.30 g/mol
Exact Mass781.73
IUPAC Name(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane
SMILESC.CC.CC.CC.CC.CC.CCC1CCN(Cc2nccn2Cc2cc(C(CC/C(N)=C/N(N)CC)C(C)C(=O)Cc3ccccc3)ccc2C)CC1.CN
InChIInChI=1S/C36H52N6O.5C2H6.CH5N.CH4/c1-5-29-16-19-40(20-17-29)26-36-39-18-21-41(36)24-32-23-31(13-12-27(32)3)34(15-14-33(37)25-42(38)6-2)28(4)35(43)22-30-10-8-7-9-11-30;6*1-2;/h7-13,18,21,23,25,28-29,34H,5-6,14-17,19-20,22,24,26,37-38H2,1-4H3;5*1-2H3;2H2,1H3;1H4/b33-25-;;;;;;;
InChIKeyGIUCJLWUBOYTEE-GJTOORBPSA-N
XLogP11.51
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.30
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one
CID 145208753
benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate
CID 145208760
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 140880665
benzyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 145208432
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135143219
1-[(1-benzylimidazol-2-yl)methyl]piperidin-4-ol
CID 110887635
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[2-(1,4-oxazepan-4-ylmethyl)imidazol-1-yl]methyl]phenyl]propanoic acid
CID 145208692
3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid
CID 175854263
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155179030
N-[(1-ethylimidazol-2-yl)methyl]-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 26396674
4-[(2-ethylimidazol-1-yl)methyl]-1-[(3-methylphenyl)methyl]piperidine
CID 90494036

Frequently Asked Questions

What is the IUPAC name of (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane?
The IUPAC name of (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane (CID 145208752) is (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane.
What is the SMILES notation for (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane?
The canonical SMILES for (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane is C.CC.CC.CC.CC.CC.CCC1CCN(Cc2nccn2Cc2cc(C(CC/C(N)=C/N(N)CC)C(C)C(=O)Cc3ccccc3)ccc2C)CC1.CN.
What is the InChIKey of (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane?
The InChIKey is GIUCJLWUBOYTEE-GJTOORBPSA-N. The full InChI is InChI=1S/C36H52N6O.5C2H6.CH5N.CH4/c1-5-29-16-19-40(20-17-29)26-36-39-18-21-41(36)24-32-23-31(13-12-27(32)3)34(15-14-33(37)25-42(38)6-2)28(4)35(43)22-30-10-8-7-9-11-30;6*1-2;/h7-13,18,21,23,25,28-29,34H,5-6,14-17,19-20,22,24,26,37-38H2,1-4H3;5*1-2H3;2H2,1H3;1H4/b33-25-;;;;;;;.
What are the key properties of (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane?
(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane has a molecular weight of 782.30 g/mol, XLogP of 11.51, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane is sourced from PubChem (CID 145208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).