3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen

C45H62N10O5 — CID 165136627

About 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen

3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen (PubChem CID 165136627) has the molecular formula C45H62N10O5 and a molecular weight of 823.06 g/mol. Its IUPAC name is 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
• PubChem CID: 165136627
• Molecular Formula: C45H62N10O5
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.49
• IUPAC Name: 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
• SMILES: [H]/N=C(/c1cc(N2CCC(CN3CCN(CC4CCN(c5ccc6c(c5OC)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H].[H][H]
• InChI: InChI=1S/C45H58N10O5.2H2/c1-45(13-14-45)60-31-3-5-35(46)33(23-31)41(47)36-24-39(49-28-48-36)54-17-11-30(12-18-54)26-52-21-19-51(20-22-52)25-29-9-15-53(16-10-29)37-6-4-32-34(42(37)59-2)27-55(44(32)58)38-7-8-40(56)50-43(38)57;;/h3-6,23-24,28-30,38,47H,7-22,25-27,46H2,1-2H3,(H,50,56,57);2*1H/b47-41+
• InChIKey: PQVGQKBXNADWKI-DLRFCOEQSA-N
• XLogP: 4.42
• TPSA: 173.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen?

The IUPAC name of 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen (CID 165136627) is 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen.

What is the SMILES notation for 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen?

The canonical SMILES for 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen is [H]/N=C(/c1cc(N2CCC(CN3CCN(CC4CCN(c5ccc6c(c5OC)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H].[H][H].

What is the InChIKey of 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen?

The InChIKey is PQVGQKBXNADWKI-DLRFCOEQSA-N. The full InChI is InChI=1S/C45H58N10O5.2H2/c1-45(13-14-45)60-31-3-5-35(46)33(23-31)41(47)36-24-39(49-28-48-36)54-17-11-30(12-18-54)26-52-21-19-51(20-22-52)25-29-9-15-53(16-10-29)37-6-4-32-34(42(37)59-2)27-55(44(32)58)38-7-8-40(56)50-43(38)57;;/h3-6,23-24,28-30,38,47H,7-22,25-27,46H2,1-2H3,(H,50,56,57);2*1H/b47-41+;;.

What are the key properties of 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen?

3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen has a molecular weight of 823.06 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 165136627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).