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

C22H26N4O3 — CID 56851956

IUPACN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc4ccccc34)CN2C1=O
InChIInChI=1S/C22H26N4O3/c23-11-4-3-10-18-22(29)26-13-15(12-19(26)21(28)25-18)24-20(27)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15,18-19H,3-4,10-13,23H2,(H,24,27)(H,25,28)/t15-,18-,19-/m0/s1
InChIKeyHXSJETHMUODLCK-SNRMKQJTSA-N
MW394.48 g/mol
LogP1.17
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]naphthalene-1-carboxamide

N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide (PubChem CID 56851956) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 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]naphthalene-1-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]naphthalene-1-carboxamide
PubChem CID56851956
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc4ccccc34)CN2C1=O
InChIInChI=1S/C22H26N4O3/c23-11-4-3-10-18-22(29)26-13-15(12-19(26)21(28)25-18)24-20(27)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15,18-19H,3-4,10-13,23H2,(H,24,27)(H,25,28)/t15-,18-,19-/m0/s1
InChIKeyHXSJETHMUODLCK-SNRMKQJTSA-N
XLogP1.17
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-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]naphthalene-1-carboxamide (CID 56851956) is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-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]naphthalene-1-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]naphthalene-1-carboxamide is NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc4ccccc34)CN2C1=O.
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]naphthalene-1-carboxamide?
The InChIKey is HXSJETHMUODLCK-SNRMKQJTSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-11-4-3-10-18-22(29)26-13-15(12-19(26)21(28)25-18)24-20(27)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15,18-19H,3-4,10-13,23H2,(H,24,27)(H,25,28)/t15-,18-,19-/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]naphthalene-1-carboxamide?
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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]naphthalene-1-carboxamide is sourced from PubChem (CID 56851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).