(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite

C61H75ClFN11O7 — CID 176582563

IUPAC(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite
SMILESC/N=C(N)/C=C\N.CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)O)c2)c1.CCc1cccc(C)c1.COCl
InChIInChI=1S/C47H51FN8O6.C9H12.C4H9N3.CH3ClO/c1-2-31-6-5-7-34(24-31)35-27-39(47(61)62)43(49-28-35)46(60)55-14-12-32(13-15-55)29-52-16-18-53(19-17-52)30-42(57)54-20-22-56(23-21-54)45(59)38-25-33(10-11-40(38)48)26-41-36-8-3-4-9-37(36)44(58)51-50-41;1-3-9-6-4-5-8(2)7-9;1-7-4(6)2-3-5;1-3-2/h3-11,24-25,27-28,32H,2,12-23,26,29-30H2,1H3,(H,51,58)(H,61,62);4-7H,3H2,1-2H3;2-3H,5H2,1H3,(H2,6,7);1H3/b;;3-2-;
InChIKeyGBWLLLFCCIWYSR-GDNVVUIBSA-N
MW1128.79 g/mol
LogP7.22
Rot. Bonds13

About (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite

(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite (PubChem CID 176582563) has the molecular formula C61H75ClFN11O7 and a molecular weight of 1128.79 g/mol. Its IUPAC name is (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite.

Molecular Properties

Compound Name(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite
PubChem CID176582563
Molecular FormulaC61H75ClFN11O7
Molecular Weight1128.79 g/mol
Exact Mass1127.55
IUPAC Name(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite
SMILESC/N=C(N)/C=C\N.CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)O)c2)c1.CCc1cccc(C)c1.COCl
InChIInChI=1S/C47H51FN8O6.C9H12.C4H9N3.CH3ClO/c1-2-31-6-5-7-34(24-31)35-27-39(47(61)62)43(49-28-35)46(60)55-14-12-32(13-15-55)29-52-16-18-53(19-17-52)30-42(57)54-20-22-56(23-21-54)45(59)38-25-33(10-11-40(38)48)26-41-36-8-3-4-9-37(36)44(58)51-50-41;1-3-9-6-4-5-8(2)7-9;1-7-4(6)2-3-5;1-3-2/h3-11,24-25,27-28,32H,2,12-23,26,29-30H2,1H3,(H,51,58)(H,61,62);4-7H,3H2,1-2H3;2-3H,5H2,1H3,(H2,6,7);1H3/b;;3-2-;
InChIKeyGBWLLLFCCIWYSR-GDNVVUIBSA-N
XLogP7.22
TPSA236.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.79
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-[[4-[2-[4-[[1-[3-amino-5-(1-ethylpiperidin-3-yl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578358
tert-butyl N-[5-(3-cyclopropylphenyl)-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
CID 176579735
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580710
5-bromo-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 176580851
3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid
CID 176581683
5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 176581916
5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
CID 177119187

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite?
The IUPAC name of (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite (CID 176582563) is (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite.
What is the SMILES notation for (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite?
The canonical SMILES for (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite is C/N=C(N)/C=C\N.CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)O)c2)c1.CCc1cccc(C)c1.COCl.
What is the InChIKey of (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite?
The InChIKey is GBWLLLFCCIWYSR-GDNVVUIBSA-N. The full InChI is InChI=1S/C47H51FN8O6.C9H12.C4H9N3.CH3ClO/c1-2-31-6-5-7-34(24-31)35-27-39(47(61)62)43(49-28-35)46(60)55-14-12-32(13-15-55)29-52-16-18-53(19-17-52)30-42(57)54-20-22-56(23-21-54)45(59)38-25-33(10-11-40(38)48)26-41-36-8-3-4-9-37(36)44(58)51-50-41;1-3-9-6-4-5-8(2)7-9;1-7-4(6)2-3-5;1-3-2/h3-11,24-25,27-28,32H,2,12-23,26,29-30H2,1H3,(H,51,58)(H,61,62);4-7H,3H2,1-2H3;2-3H,5H2,1H3,(H2,6,7);1H3/b;;3-2-;.
What are the key properties of (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite?
(Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite has a molecular weight of 1128.79 g/mol, XLogP of 7.22, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-methylprop-2-enimidamide;1-ethyl-3-methylbenzene;5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]pyridine-3-carboxylic acid;methyl hypochlorite is sourced from PubChem (CID 176582563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).