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

C45H59FN10O4 — CID 176578358

IUPAC4-[[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
SMILESCCN1CCCC(c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(N)c2)C1
InChIInChI=1S/C45H59FN10O4/c1-2-51-13-5-6-33(29-51)34-26-39(47)42(48-27-34)45(60)55-14-11-31(12-15-55)28-52-16-18-53(19-17-52)30-41(57)54-20-22-56(23-21-54)44(59)37-24-32(9-10-38(37)46)25-40-35-7-3-4-8-36(35)43(58)50-49-40/h3-4,7-10,24,26-27,31,33,44,59H,2,5-6,11-23,25,28-30,47H2,1H3,(H,50,58)
InChIKeyITXSBYIAXJYAKM-UHFFFAOYSA-N
MW823.03 g/mol
LogP3.13
Rot. Bonds11

About 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

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 (PubChem CID 176578358) has the molecular formula C45H59FN10O4 and a molecular weight of 823.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID176578358
Molecular FormulaC45H59FN10O4
Molecular Weight823.03 g/mol
Exact Mass822.47
IUPAC Name4-[[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
SMILESCCN1CCCC(c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(N)c2)C1
InChIInChI=1S/C45H59FN10O4/c1-2-51-13-5-6-33(29-51)34-26-39(47)42(48-27-34)45(60)55-14-11-31(12-15-55)28-52-16-18-53(19-17-52)30-41(57)54-20-22-56(23-21-54)44(59)37-24-32(9-10-38(37)46)25-40-35-7-3-4-8-36(35)43(58)50-49-40/h3-4,7-10,24,26-27,31,33,44,59H,2,5-6,11-23,25,28-30,47H2,1H3,(H,50,58)
InChIKeyITXSBYIAXJYAKM-UHFFFAOYSA-N
XLogP3.13
TPSA158.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
CID 123861072
6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 129897221
4-[[3-[4-[2-[4-[[8-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176167930
tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-(3-fluorophenyl)-3-pyridinyl]carbamate
CID 176167942
N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[[(3R)-1-methyl-6-oxopiperidin-3-yl]methylamino]acetamide
CID 176167953
tert-butyl N-[5-(1-ethylpiperidin-3-yl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-3-pyridinyl]carbamate
CID 176167980
4-[[3-[4-[2-[4-[[1-[3-amino-5-[3-(2,2,2-trifluoroethyl)phenyl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176167981
N-[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]-3-pyridinyl]-2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]methylamino]acetamide
CID 176167985
5-(3-ethylphenyl)-N-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethyl]-3-[[2-[(3-methylphenyl)methylamino]acetyl]amino]pyridine-2-carboxamide
CID 176167986
N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-(pyridazin-3-ylmethylamino)acetamide
CID 176167987
3-amino-5-(3-ethylphenyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-methylamino]ethoxy]ethyl]pyridine-2-carboxamide
CID 176168000
4-[[3-[4-[2-[4-[1-(3-amino-5-phenylpyridine-2-carbonyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176168001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCCC(c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(N)c2)C1.
What is the InChIKey of 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?
The InChIKey is ITXSBYIAXJYAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59FN10O4/c1-2-51-13-5-6-33(29-51)34-26-39(47)42(48-27-34)45(60)55-14-11-31(12-15-55)28-52-16-18-53(19-17-52)30-41(57)54-20-22-56(23-21-54)44(59)37-24-32(9-10-38(37)46)25-40-35-7-3-4-8-36(35)43(58)50-49-40/h3-4,7-10,24,26-27,31,33,44,59H,2,5-6,11-23,25,28-30,47H2,1H3,(H,50,58).
What are the key properties of 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?
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 has a molecular weight of 823.03 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).