1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C32H40N9O2+ — CID 156843327

IUPAC1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C/[N+](=N/C2CCc4ccccc42)C3)C[C@@H]1Cc1ncc[nH]1
InChIInChI=1S/C32H40N9O2/c1-3-30(42)41-16-15-39(18-24(41)17-29-33-12-13-34-29)31-26-19-40(37-27-11-10-22-7-4-5-9-25(22)27)20-28(26)35-32(36-31)43-21-23-8-6-14-38(23)2/h3-5,7,9,12-13,23-24,27H,1,6,8,10-11,14-21H2,2H3,(H,33,34)/q+1/b40-37-/t23-,24-,27?/m0/s1
InChIKeyICEAVSHECSOUAC-VEGKOKLRSA-N
MW582.73 g/mol
LogP3.28
Rot. Bonds8

About 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 156843327) has the molecular formula C32H40N9O2+ and a molecular weight of 582.73 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID156843327
Molecular FormulaC32H40N9O2+
Molecular Weight582.73 g/mol
Exact Mass582.33
IUPAC Name1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C/[N+](=N/C2CCc4ccccc42)C3)C[C@@H]1Cc1ncc[nH]1
InChIInChI=1S/C32H40N9O2/c1-3-30(42)41-16-15-39(18-24(41)17-29-33-12-13-34-29)31-26-19-40(37-27-11-10-22-7-4-5-9-25(22)27)20-28(26)35-32(36-31)43-21-23-8-6-14-38(23)2/h3-5,7,9,12-13,23-24,27H,1,6,8,10-11,14-21H2,2H3,(H,33,34)/q+1/b40-37-/t23-,24-,27?/m0/s1
InChIKeyICEAVSHECSOUAC-VEGKOKLRSA-N
XLogP3.28
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 156843327) is 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C/[N+](=N/C2CCc4ccccc42)C3)C[C@@H]1Cc1ncc[nH]1.
What is the InChIKey of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ICEAVSHECSOUAC-VEGKOKLRSA-N. The full InChI is InChI=1S/C32H40N9O2/c1-3-30(42)41-16-15-39(18-24(41)17-29-33-12-13-34-29)31-26-19-40(37-27-11-10-22-7-4-5-9-25(22)27)20-28(26)35-32(36-31)43-21-23-8-6-14-38(23)2/h3-5,7,9,12-13,23-24,27H,1,6,8,10-11,14-21H2,2H3,(H,33,34)/q+1/b40-37-/t23-,24-,27?/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 582.73 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).