butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

C37H48ClN7O9 — CID 11990710

About butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol (PubChem CID 11990710) has the molecular formula C37H48ClN7O9 and a molecular weight of 770.28 g/mol. Its IUPAC name is butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol.

Molecular Properties

• Compound Name: butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
• PubChem CID: 11990710
• Molecular Formula: C37H48ClN7O9
• Molecular Weight: 770.28 g/mol
• Exact Mass: 769.32
• IUPAC Name: butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
• SMILES: CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C17H17ClN6O3.C16H25NO2.C4H6O4/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h2-5,10,16H,6-9H2,1H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t16-;;/m0../s1
• InChIKey: ZXPUXZQFBCNZBV-SQKCAUCHSA-N
• XLogP: 4.24
• TPSA: 210.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.28
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol?

The IUPAC name of butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol (CID 11990710) is butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol.

What is the SMILES notation for butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol?

The canonical SMILES for butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol is CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol?

The InChIKey is ZXPUXZQFBCNZBV-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C16H25NO2.C4H6O4/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h2-5,10,16H,6-9H2,1H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t16-;;/m0../s1.

What are the key properties of butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol?

butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol has a molecular weight of 770.28 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol is sourced from PubChem (CID 11990710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).