N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C20H32N6O3 — CID 56858022

IUPACN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1
InChIInChI=1S/C20H32N6O3/c1-20(2,3)16-10-14(25(4)24-16)17(27)22-12-9-15-18(28)23-13(7-5-6-8-21)19(29)26(15)11-12/h10,12-13,15H,5-9,11,21H2,1-4H3,(H,22,27)(H,23,28)/t12-,13-,15-/m0/s1
InChIKeyUJNMEJNDJRFOFN-YDHLFZDLSA-N
MW404.52 g/mol
LogP0.04
Rot. Bonds6

About N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 56858022) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID56858022
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1
InChIInChI=1S/C20H32N6O3/c1-20(2,3)16-10-14(25(4)24-16)17(27)22-12-9-15-18(28)23-13(7-5-6-8-21)19(29)26(15)11-12/h10,12-13,15H,5-9,11,21H2,1-4H3,(H,22,27)(H,23,28)/t12-,13-,15-/m0/s1
InChIKeyUJNMEJNDJRFOFN-YDHLFZDLSA-N
XLogP0.04
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 56858022) is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is UJNMEJNDJRFOFN-YDHLFZDLSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-20(2,3)16-10-14(25(4)24-16)17(27)22-12-9-15-18(28)23-13(7-5-6-8-21)19(29)26(15)11-12/h10,12-13,15H,5-9,11,21H2,1-4H3,(H,22,27)(H,23,28)/t12-,13-,15-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56858022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).