1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea

C23H43N7O3+2 — CID 163133562

IUPAC1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC2C(=O)NCC(CCC(=O)N3CCN(C4CCCC[NH2+]4)CC3)[NH+]2C1
InChIInChI=1S/C23H41N7O3/c1-16(2)26-23(33)27-17-13-19-22(32)25-14-18(30(19)15-17)6-7-21(31)29-11-9-28(10-12-29)20-5-3-4-8-24-20/h16-20,24H,3-15H2,1-2H3,(H,25,32)(H2,26,27,33)/p+2
InChIKeyAZYKMJZSJWHLJY-UHFFFAOYSA-P
MW465.64 g/mol
LogP-2.78
Rot. Bonds6

About 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea

1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea (PubChem CID 163133562) has the molecular formula C23H43N7O3+2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea
PubChem CID163133562
Molecular FormulaC23H43N7O3+2
Molecular Weight465.64 g/mol
Exact Mass465.34
IUPAC Name1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC2C(=O)NCC(CCC(=O)N3CCN(C4CCCC[NH2+]4)CC3)[NH+]2C1
InChIInChI=1S/C23H41N7O3/c1-16(2)26-23(33)27-17-13-19-22(32)25-14-18(30(19)15-17)6-7-21(31)29-11-9-28(10-12-29)20-5-3-4-8-24-20/h16-20,24H,3-15H2,1-2H3,(H,25,32)(H2,26,27,33)/p+2
InChIKeyAZYKMJZSJWHLJY-UHFFFAOYSA-P
XLogP-2.78
TPSA114.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-N-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]cyclohexane-1-carboxamide
CID 163147136
6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
CID 163132477
1-[(4R,7S,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763087
(2S,5aS,8aS)-1,6-dimethyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163175996
1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-3-propan-2-ylurea
CID 110820909
1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 95969340
1-(1-methyl-5-oxopyrrolidin-3-yl)-3-propan-2-ylurea
CID 71789164
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 163172253
2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 60588600
2-chloro-N-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]propanamide
CID 108566205
(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
CID 162889985
(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
CID 162801296

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea (CID 163133562) is 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CC2C(=O)NCC(CCC(=O)N3CCN(C4CCCC[NH2+]4)CC3)[NH+]2C1.
What is the InChIKey of 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea?
The InChIKey is AZYKMJZSJWHLJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H41N7O3/c1-16(2)26-23(33)27-17-13-19-22(32)25-14-18(30(19)15-17)6-7-21(31)29-11-9-28(10-12-29)20-5-3-4-8-24-20/h16-20,24H,3-15H2,1-2H3,(H,25,32)(H2,26,27,33)/p+2.
What are the key properties of 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea?
1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea has a molecular weight of 465.64 g/mol, XLogP of -2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 163133562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).