N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C22H29N5O4 — CID 46049995

IUPACN-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOCCNC(=O)C(C)NC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C22H29N5O4/c1-15-6-4-7-17(12-15)14-26-9-5-10-27-19(22(26)30)13-18(25-27)21(29)24-16(2)20(28)23-8-11-31-3/h4,6-7,12-13,16H,5,8-11,14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyZMNQVAIHUDTLMX-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.12
Rot. Bonds8

About N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049995) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID46049995
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC NameN-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOCCNC(=O)C(C)NC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C22H29N5O4/c1-15-6-4-7-17(12-15)14-26-9-5-10-27-19(22(26)30)13-18(25-27)21(29)24-16(2)20(28)23-8-11-31-3/h4,6-7,12-13,16H,5,8-11,14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyZMNQVAIHUDTLMX-UHFFFAOYSA-N
XLogP1.12
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049995) is N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COCCNC(=O)C(C)NC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O.
What is the InChIKey of N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is ZMNQVAIHUDTLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15-6-4-7-17(12-15)14-26-9-5-10-27-19(22(26)30)13-18(25-27)21(29)24-16(2)20(28)23-8-11-31-3/h4,6-7,12-13,16H,5,8-11,14H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).