N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

C26H31N5O4 — CID 32821618

IUPACN'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O
InChIInChI=1S/C26H31N5O4/c1-30-24(34)19-6-3-2-5-18(19)21(29-30)23(33)28-27-22(32)20-7-4-8-31(20)25(35)26-12-15-9-16(13-26)11-17(10-15)14-26/h2-3,5-6,15-17,20H,4,7-14H2,1H3,(H,27,32)(H,28,33)/t15?,16?,17?,20-,26?/m0/s1
InChIKeyIFHZZNFJMIJACZ-HGXUUCJMSA-N
MW477.57 g/mol
LogP1.90
Rot. Bonds3

About N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 32821618) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID32821618
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O
InChIInChI=1S/C26H31N5O4/c1-30-24(34)19-6-3-2-5-18(19)21(29-30)23(33)28-27-22(32)20-7-4-8-31(20)25(35)26-12-15-9-16(13-26)11-17(10-15)14-26/h2-3,5-6,15-17,20H,4,7-14H2,1H3,(H,27,32)(H,28,33)/t15?,16?,17?,20-,26?/m0/s1
InChIKeyIFHZZNFJMIJACZ-HGXUUCJMSA-N
XLogP1.90
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.90
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'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 32821618) is N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is Cn1nc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O.
What is the InChIKey of N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is IFHZZNFJMIJACZ-HGXUUCJMSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-30-24(34)19-6-3-2-5-18(19)21(29-30)23(33)28-27-22(32)20-7-4-8-31(20)25(35)26-12-15-9-16(13-26)11-17(10-15)14-26/h2-3,5-6,15-17,20H,4,7-14H2,1H3,(H,27,32)(H,28,33)/t15?,16?,17?,20-,26?/m0/s1.
What are the key properties of N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 477.57 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 32821618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).