2-amino-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]acetamide

C48H55FN10O5 — CID 177118826

IUPAC2-amino-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]acetamide
SMILESCCc1cccc(-c2cnc(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CN)c2)c1
InChIInChI=1S/C48H55FN10O5/c1-2-32-6-5-7-35(24-32)36-27-42(52-43(60)28-50)45(51-29-36)48(64)59-18-16-56(17-19-59)30-33-12-14-55(15-13-33)31-44(61)57-20-22-58(23-21-57)47(63)39-25-34(10-11-40(39)49)26-41-37-8-3-4-9-38(37)46(62)54-53-41/h3-11,24-25,27,29,33H,2,12-23,26,28,30-31,50H2,1H3,(H,52,60)(H,54,62)
InChIKeyWGPZNKCRZAGBMB-UHFFFAOYSA-N
MW871.03 g/mol
LogP3.63
Rot. Bonds12

About 2-amino-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]acetamide

2-amino-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]acetamide (PubChem CID 177118826) has the molecular formula C48H55FN10O5 and a molecular weight of 871.03 g/mol. Its IUPAC name is 2-amino-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]acetamide.

Molecular Properties

Compound Name2-amino-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]acetamide
PubChem CID177118826
Molecular FormulaC48H55FN10O5
Molecular Weight871.03 g/mol
Exact Mass870.43
IUPAC Name2-amino-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]acetamide
SMILESCCc1cccc(-c2cnc(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CN)c2)c1
InChIInChI=1S/C48H55FN10O5/c1-2-32-6-5-7-35(24-32)36-27-42(52-43(60)28-50)45(51-29-36)48(64)59-18-16-56(17-19-59)30-33-12-14-55(15-13-33)31-44(61)57-20-22-58(23-21-57)47(63)39-25-34(10-11-40(39)49)26-41-37-8-3-4-9-38(37)46(62)54-53-41/h3-11,24-25,27,29,33H,2,12-23,26,28,30-31,50H2,1H3,(H,52,60)(H,54,62)
InChIKeyWGPZNKCRZAGBMB-UHFFFAOYSA-N
XLogP3.63
TPSA181.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.03
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-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]acetamide with MolForge

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Related Compounds

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-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane
CID 176582603
N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;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-carbaldehyde;molecular hydrogen;propane
CID 176581208
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580077
tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-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]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176579725
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-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane
CID 176579499
4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580040
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-phenyl-3-pyridinyl]carbamate;ethane
CID 176579235
4-[[3-[4-[2-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176579922
ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580676
4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
CID 176581316
tert-butyl N-[1-[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]cyclopropyl]carbamate
CID 177119195

Frequently Asked Questions

What is the IUPAC name of 2-amino-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]acetamide?
The IUPAC name of 2-amino-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]acetamide (CID 177118826) is 2-amino-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]acetamide.
What is the SMILES notation for 2-amino-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]acetamide?
The canonical SMILES for 2-amino-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]acetamide is CCc1cccc(-c2cnc(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CN)c2)c1.
What is the InChIKey of 2-amino-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]acetamide?
The InChIKey is WGPZNKCRZAGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN10O5/c1-2-32-6-5-7-35(24-32)36-27-42(52-43(60)28-50)45(51-29-36)48(64)59-18-16-56(17-19-59)30-33-12-14-55(15-13-33)31-44(61)57-20-22-58(23-21-57)47(63)39-25-34(10-11-40(39)49)26-41-37-8-3-4-9-38(37)46(62)54-53-41/h3-11,24-25,27,29,33H,2,12-23,26,28,30-31,50H2,1H3,(H,52,60)(H,54,62).
What are the key properties of 2-amino-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]acetamide?
2-amino-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]acetamide has a molecular weight of 871.03 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-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]acetamide is sourced from PubChem (CID 177118826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).