3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C27H32N4O5 — CID 92503999

IUPAC3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N[C@@H]3CCC[C@@H](C)C3C)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H32N4O5/c1-16-8-7-11-21(17(16)2)29-24(32)15-28-26(33)25-19-9-5-6-10-20(19)27(34)31(30-25)22-13-12-18(35-3)14-23(22)36-4/h5-6,9-10,12-14,16-17,21H,7-8,11,15H2,1-4H3,(H,28,33)(H,29,32)/t16-,17?,21-/m1/s1
InChIKeyZYSCSSCVRVBIIR-RZSJKOKISA-N
MW492.58 g/mol
LogP3.07
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 92503999) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID92503999
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N[C@@H]3CCC[C@@H](C)C3C)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H32N4O5/c1-16-8-7-11-21(17(16)2)29-24(32)15-28-26(33)25-19-9-5-6-10-20(19)27(34)31(30-25)22-13-12-18(35-3)14-23(22)36-4/h5-6,9-10,12-14,16-17,21H,7-8,11,15H2,1-4H3,(H,28,33)(H,29,32)/t16-,17?,21-/m1/s1
InChIKeyZYSCSSCVRVBIIR-RZSJKOKISA-N
XLogP3.07
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 92698566
3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334006
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22334057
3-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
3-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4-oxophthalazine-1-carboxamide
CID 3450101
N-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3503219
N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4100015
N-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 40882905
N-cyclohexyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3503216
3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652866

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 92503999) is 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N[C@@H]3CCC[C@@H](C)C3C)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is ZYSCSSCVRVBIIR-RZSJKOKISA-N. The full InChI is InChI=1S/C27H32N4O5/c1-16-8-7-11-21(17(16)2)29-24(32)15-28-26(33)25-19-9-5-6-10-20(19)27(34)31(30-25)22-13-12-18(35-3)14-23(22)36-4/h5-6,9-10,12-14,16-17,21H,7-8,11,15H2,1-4H3,(H,28,33)(H,29,32)/t16-,17?,21-/m1/s1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 92503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).