3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate

C17H18N3O4- — CID 2627397

IUPAC3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
SMILESC[C@H](C(=O)NC1CCCC1)n1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C17H19N3O4/c1-10(15(21)18-11-6-2-3-7-11)20-16(22)13-9-5-4-8-12(13)14(19-20)17(23)24/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,21)(H,23,24)/p-1/t10-/m1/s1
InChIKeyYDSROLZUNGPDTQ-SNVBAGLBSA-M
MW328.35 g/mol
LogP0.38
Rot. Bonds4

About 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate

3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate (PubChem CID 2627397) has the molecular formula C17H18N3O4- and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
PubChem CID2627397
Molecular FormulaC17H18N3O4-
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
SMILESC[C@H](C(=O)NC1CCCC1)n1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C17H19N3O4/c1-10(15(21)18-11-6-2-3-7-11)20-16(22)13-9-5-4-8-12(13)14(19-20)17(23)24/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,21)(H,23,24)/p-1/t10-/m1/s1
InChIKeyYDSROLZUNGPDTQ-SNVBAGLBSA-M
XLogP0.38
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-(1-oxo-4-phenylphthalazin-2-yl)propanamide
CID 11291808
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
N-cycloheptyl-2-(3-methylindazol-1-yl)propanamide
CID 22509795
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate
CID 2682482
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 95191216
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate (CID 2627397) is 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate is C[C@H](C(=O)NC1CCCC1)n1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The InChIKey is YDSROLZUNGPDTQ-SNVBAGLBSA-M. The full InChI is InChI=1S/C17H19N3O4/c1-10(15(21)18-11-6-2-3-7-11)20-16(22)13-9-5-4-8-12(13)14(19-20)17(23)24/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,21)(H,23,24)/p-1/t10-/m1/s1.
What are the key properties of 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2627397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).