5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C27H36N6O4 — CID 46049949

IUPAC5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(CCN(C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C1CC1)NCCN1CCOCC1
InChIInChI=1S/C27H36N6O4/c34-25(28-10-14-30-15-17-37-18-16-30)9-13-32(22-7-8-22)26(35)23-19-24-27(36)31(11-4-12-33(24)29-23)20-21-5-2-1-3-6-21/h1-3,5-6,19,22H,4,7-18,20H2,(H,28,34)
InChIKeyAABFWDTWYACPOM-UHFFFAOYSA-N
MW508.62 g/mol
LogP1.37
Rot. Bonds10

About 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049949) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID46049949
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(CCN(C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C1CC1)NCCN1CCOCC1
InChIInChI=1S/C27H36N6O4/c34-25(28-10-14-30-15-17-37-18-16-30)9-13-32(22-7-8-22)26(35)23-19-24-27(36)31(11-4-12-33(24)29-23)20-21-5-2-1-3-6-21/h1-3,5-6,19,22H,4,7-18,20H2,(H,28,34)
InChIKeyAABFWDTWYACPOM-UHFFFAOYSA-N
XLogP1.37
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049949) is 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(CCN(C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C1CC1)NCCN1CCOCC1.
What is the InChIKey of 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is AABFWDTWYACPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c34-25(28-10-14-30-15-17-37-18-16-30)9-13-32(22-7-8-22)26(35)23-19-24-27(36)31(11-4-12-33(24)29-23)20-21-5-2-1-3-6-21/h1-3,5-6,19,22H,4,7-18,20H2,(H,28,34).
What are the key properties of 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 1.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-cyclopropyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).