N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C24H31N5O4 — CID 124736422

IUPACN'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c2ccccc2c1=O
InChIInChI=1S/C24H31N5O4/c1-4-29-24(33)18-10-6-5-9-17(18)21(27-29)23(32)26-25-22(31)16-12-20(30)28(13-16)19-11-7-8-14(2)15(19)3/h5-6,9-10,14-16,19H,4,7-8,11-13H2,1-3H3,(H,25,31)(H,26,32)/t14-,15-,16-,19-/m1/s1
InChIKeyOYSMRYFNZHRCFT-YKTARERQSA-N
MW453.54 g/mol
LogP1.85
Rot. Bonds4

About N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 124736422) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID124736422
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC NameN'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c2ccccc2c1=O
InChIInChI=1S/C24H31N5O4/c1-4-29-24(33)18-10-6-5-9-17(18)21(27-29)23(32)26-25-22(31)16-12-20(30)28(13-16)19-11-7-8-14(2)15(19)3/h5-6,9-10,14-16,19H,4,7-8,11-13H2,1-3H3,(H,25,31)(H,26,32)/t14-,15-,16-,19-/m1/s1
InChIKeyOYSMRYFNZHRCFT-YKTARERQSA-N
XLogP1.85
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 124736422) is N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c2ccccc2c1=O.
What is the InChIKey of N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is OYSMRYFNZHRCFT-YKTARERQSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-4-29-24(33)18-10-6-5-9-17(18)21(27-29)23(32)26-25-22(31)16-12-20(30)28(13-16)19-11-7-8-14(2)15(19)3/h5-6,9-10,14-16,19H,4,7-8,11-13H2,1-3H3,(H,25,31)(H,26,32)/t14-,15-,16-,19-/m1/s1.
What are the key properties of N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 453.54 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 124736422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).