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

C22H29N5O2S — CID 26762213

IUPAC1-[(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
SMILESO=C1NC[C@@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NC(=S)NC3CC3)C[C@@H]12
InChIInChI=1S/C22H29N5O2S/c28-20(26-10-9-14-3-1-2-4-18(14)26)8-7-17-12-23-21(29)19-11-16(13-27(17)19)25-22(30)24-15-5-6-15/h1-4,15-17,19H,5-13H2,(H,23,29)(H2,24,25,30)/t16-,17+,19-/m0/s1
InChIKeyBXIDXIZORZVHMH-SCTDSRPQSA-N
MW427.57 g/mol
LogP0.92
Rot. Bonds5

About 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

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 (PubChem CID 26762213) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID26762213
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[(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
SMILESO=C1NC[C@@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NC(=S)NC3CC3)C[C@@H]12
InChIInChI=1S/C22H29N5O2S/c28-20(26-10-9-14-3-1-2-4-18(14)26)8-7-17-12-23-21(29)19-11-16(13-27(17)19)25-22(30)24-15-5-6-15/h1-4,15-17,19H,5-13H2,(H,23,29)(H2,24,25,30)/t16-,17+,19-/m0/s1
InChIKeyBXIDXIZORZVHMH-SCTDSRPQSA-N
XLogP0.92
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
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
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
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 26762979
1-[1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 74508636
3-[(4R,7S,8aS)-1-oxo-7-(phenylcarbamothioylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-prop-2-ynylpropanamide
CID 26762890
(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
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 42910412
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
N-[1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]methanesulfonamide
CID 74508770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC[C@@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NC(=S)NC3CC3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is BXIDXIZORZVHMH-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H29N5O2S/c28-20(26-10-9-14-3-1-2-4-18(14)26)8-7-17-12-23-21(29)19-11-16(13-27(17)19)25-22(30)24-15-5-6-15/h1-4,15-17,19H,5-13H2,(H,23,29)(H2,24,25,30)/t16-,17+,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.57 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26762213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).