(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C18H24N4O2 — CID 45360640

IUPAC(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESN[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1
InChIInChI=1S/C18H24N4O2/c19-13-9-16-18(24)20-10-14(22(16)11-13)5-6-17(23)21-8-7-12-3-1-2-4-15(12)21/h1-4,13-14,16H,5-11,19H2,(H,20,24)/t13-,14+,16-/m0/s1
InChIKeyIIOVJKUAISNNMY-LZWOXQAQSA-N
MW328.42 g/mol
LogP0.26
Rot. Bonds3

About (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 45360640) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID45360640
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESN[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1
InChIInChI=1S/C18H24N4O2/c19-13-9-16-18(24)20-10-14(22(16)11-13)5-6-17(23)21-8-7-12-3-1-2-4-15(12)21/h1-4,13-14,16H,5-11,19H2,(H,20,24)/t13-,14+,16-/m0/s1
InChIKeyIIOVJKUAISNNMY-LZWOXQAQSA-N
XLogP0.26
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Related Compounds

1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-cyclopropylthiourea
CID 26762213
N-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzenesulfonamide
CID 25339118
(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 163154758
1-[(4R,7R,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(2-methoxyethyl)thiourea
CID 162959777
N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzenesulfonamide
CID 74443266
3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
CID 74443258
(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360897
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 42910412
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119905160
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119933655

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 45360640) is (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1.
What is the InChIKey of (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is IIOVJKUAISNNMY-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H24N4O2/c19-13-9-16-18(24)20-10-14(22(16)11-13)5-6-17(23)21-8-7-12-3-1-2-4-15(12)21/h1-4,13-14,16H,5-11,19H2,(H,20,24)/t13-,14+,16-/m0/s1.
What are the key properties of (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 328.42 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 45360640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).