1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea

C22H32N6O3 — CID 26763015

IUPAC1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
SMILESCN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4)CN23)CC1
InChIInChI=1S/C22H32N6O3/c1-26-9-11-27(12-10-26)20(29)8-7-18-14-23-21(30)19-13-17(15-28(18)19)25-22(31)24-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3,(H,23,30)(H2,24,25,31)/t17-,18+,19-/m0/s1
InChIKeyVTGHVJKAEJQFNY-OTWHNJEPSA-N
MW428.54 g/mol
LogP0.30
Rot. Bonds5

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

1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea (PubChem CID 26763015) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
PubChem CID26763015
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
SMILESCN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4)CN23)CC1
InChIInChI=1S/C22H32N6O3/c1-26-9-11-27(12-10-26)20(29)8-7-18-14-23-21(30)19-13-17(15-28(18)19)25-22(31)24-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3,(H,23,30)(H2,24,25,31)/t17-,18+,19-/m0/s1
InChIKeyVTGHVJKAEJQFNY-OTWHNJEPSA-N
XLogP0.30
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The IUPAC name of 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea (CID 26763015) is 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea is CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4)CN23)CC1.
What is the InChIKey of 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The InChIKey is VTGHVJKAEJQFNY-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-26-9-11-27(12-10-26)20(29)8-7-18-14-23-21(30)19-13-17(15-28(18)19)25-22(31)24-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3,(H,23,30)(H2,24,25,31)/t17-,18+,19-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea has a molecular weight of 428.54 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea is sourced from PubChem (CID 26763015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).