(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

C36H52N6O — CID 145208753

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
SMILESCCC1CCN(Cc2nccn2Cc2cc(C(CC/C(N)=C/N(N)CC)C(C)C(=O)Cc3ccccc3)ccc2C)CC1
InChIInChI=1S/C36H52N6O/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/h7-13,18,21,23,25,28-29,34H,5-6,14-17,19-20,22,24,26,37-38H2,1-4H3/b33-25-
InChIKeyWZCMLRVQAWXPRX-IVQJCJPDSA-N
MW584.85 g/mol
LogP6.17
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

(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 (PubChem CID 145208753) has the molecular formula C36H52N6O and a molecular weight of 584.85 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.

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
PubChem CID145208753
Molecular FormulaC36H52N6O
Molecular Weight584.85 g/mol
Exact Mass584.42
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
SMILESCCC1CCN(Cc2nccn2Cc2cc(C(CC/C(N)=C/N(N)CC)C(C)C(=O)Cc3ccccc3)ccc2C)CC1
InChIInChI=1S/C36H52N6O/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/h7-13,18,21,23,25,28-29,34H,5-6,14-17,19-20,22,24,26,37-38H2,1-4H3/b33-25-
InChIKeyWZCMLRVQAWXPRX-IVQJCJPDSA-N
XLogP6.17
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;ethane;methanamine;methane
CID 145208752
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
4-[(2-ethylimidazol-1-yl)methyl]-1-[(3-methylphenyl)methyl]piperidine
CID 90494036
1-(4-benzylpiperazin-1-yl)-3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]propan-1-one
CID 45184157

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?
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 (CID 145208753) 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.
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?
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 is CCC1CCN(Cc2nccn2Cc2cc(C(CC/C(N)=C/N(N)CC)C(C)C(=O)Cc3ccccc3)ccc2C)CC1.
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?
The InChIKey is WZCMLRVQAWXPRX-IVQJCJPDSA-N. The full InChI is InChI=1S/C36H52N6O/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/h7-13,18,21,23,25,28-29,34H,5-6,14-17,19-20,22,24,26,37-38H2,1-4H3/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?
(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 has a molecular weight of 584.85 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 145208753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).