2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C27H33ClN4O4 — CID 98219138

IUPAC2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccccc1N1CCN(c2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)CC1
InChIInChI=1S/C27H33ClN4O4/c1-36-22-5-3-2-4-20(22)30-6-8-31(9-7-30)21-16-29-32(25(35)24(21)28)27-13-18-10-19(14-27)12-26(11-18,17-27)15-23(33)34/h2-5,16,18-19H,6-15,17H2,1H3,(H,33,34)/t18-,19-,26?,27?/m0/s1
InChIKeyHRSFQPURBOMMPM-BXWMAURHSA-N
MW513.04 g/mol
LogP4.00
Rot. Bonds6

About 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 98219138) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID98219138
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Name2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccccc1N1CCN(c2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)CC1
InChIInChI=1S/C27H33ClN4O4/c1-36-22-5-3-2-4-20(22)30-6-8-31(9-7-30)21-16-29-32(25(35)24(21)28)27-13-18-10-19(14-27)12-26(11-18,17-27)15-23(33)34/h2-5,16,18-19H,6-15,17H2,1H3,(H,33,34)/t18-,19-,26?,27?/m0/s1
InChIKeyHRSFQPURBOMMPM-BXWMAURHSA-N
XLogP4.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
2-[(5S,7S)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169257
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 4892092
4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
CID 45294211
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
CID 10551106
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029933
4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
CID 15549348
3-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-yladamantane-1-carboxamide
CID 57403172
[(1R)-2,2-dichlorocyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41024311
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 98219138) is 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is COc1ccccc1N1CCN(c2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)CC1.
What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is HRSFQPURBOMMPM-BXWMAURHSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-36-22-5-3-2-4-20(22)30-6-8-31(9-7-30)21-16-29-32(25(35)24(21)28)27-13-18-10-19(14-27)12-26(11-18,17-27)15-23(33)34/h2-5,16,18-19H,6-15,17H2,1H3,(H,33,34)/t18-,19-,26?,27?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 513.04 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 98219138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).