4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C44H51FN6O8S — CID 153291472

IUPAC4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCS(=O)(=O)CCC(C)(C)C1C2CC=CC2c2cc([N+](=O)[O-])ccc2N1CCOCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C44H51FN6O8S/c1-4-60(57,58)25-17-44(2,3)41-33-11-7-10-31(33)35-28-30(51(55)56)13-15-39(35)50(41)22-24-59-23-16-40(52)48-18-20-49(21-19-48)43(54)36-26-29(12-14-37(36)45)27-38-32-8-5-6-9-34(32)42(53)47-46-38/h5-10,12-15,26,28,31,33,41H,4,11,16-25,27H2,1-3H3,(H,47,53)
InChIKeyXMIYVAWXFFECEK-UHFFFAOYSA-N
MW842.99 g/mol
LogP5.65
Rot. Bonds15

About 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153291472) has the molecular formula C44H51FN6O8S and a molecular weight of 842.99 g/mol. Its IUPAC name is 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID153291472
Molecular FormulaC44H51FN6O8S
Molecular Weight842.99 g/mol
Exact Mass842.35
IUPAC Name4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCS(=O)(=O)CCC(C)(C)C1C2CC=CC2c2cc([N+](=O)[O-])ccc2N1CCOCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C44H51FN6O8S/c1-4-60(57,58)25-17-44(2,3)41-33-11-7-10-31(33)35-28-30(51(55)56)13-15-39(35)50(41)22-24-59-23-16-40(52)48-18-20-49(21-19-48)43(54)36-26-29(12-14-37(36)45)27-38-32-8-5-6-9-34(32)42(53)47-46-38/h5-10,12-15,26,28,31,33,41H,4,11,16-25,27H2,1-3H3,(H,47,53)
InChIKeyXMIYVAWXFFECEK-UHFFFAOYSA-N
XLogP5.65
TPSA176.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2-[2-[4-[4-(2-methoxypropan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]-4-oxobutoxy]ethyl]phthalazin-1-one;4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2-[7-[4-(2-methoxypropan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]-7-oxoheptyl]phthalazin-1-one;4-[[4-fluoro-3-[4-[6-[4-(1-methoxy-2-methylpropan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]-6-oxohexyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-[3-[4-(1-methoxy-2-methylpropan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]-3-oxopropoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 159477491
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
CID 162116669
CID 162116669
4-[[4-fluoro-3-[4-[3-[2-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 160505014
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 175186961
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 153291472) is 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCS(=O)(=O)CCC(C)(C)C1C2CC=CC2c2cc([N+](=O)[O-])ccc2N1CCOCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is XMIYVAWXFFECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN6O8S/c1-4-60(57,58)25-17-44(2,3)41-33-11-7-10-31(33)35-28-30(51(55)56)13-15-39(35)50(41)22-24-59-23-16-40(52)48-18-20-49(21-19-48)43(54)36-26-29(12-14-37(36)45)27-38-32-8-5-6-9-34(32)42(53)47-46-38/h5-10,12-15,26,28,31,33,41H,4,11,16-25,27H2,1-3H3,(H,47,53).
What are the key properties of 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 842.99 g/mol, XLogP of 5.65, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153291472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).