5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

C30H35ClN6O3 — CID 174213006

About 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (PubChem CID 174213006) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 174213006
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
• SMILES: O=C1c2ccc(O[C@H]3CCN(Cc4cc(Cl)c5nc(N6CCOCC6)ncc5c4)C3)cc2CN1[C@H]1CCCNC1
• InChI: InChI=1S/C30H35ClN6O3/c31-27-13-20(12-21-15-33-30(34-28(21)27)36-8-10-39-11-9-36)17-35-7-5-25(19-35)40-24-3-4-26-22(14-24)18-37(29(26)38)23-2-1-6-32-16-23/h3-4,12-15,23,25,32H,1-2,5-11,16-19H2/t23-,25-/m0/s1
• InChIKey: MTSSEPRISUPNNB-ZCYQVOJMSA-N
• XLogP: 3.48
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (CID 174213006) is 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is O=C1c2ccc(O[C@H]3CCN(Cc4cc(Cl)c5nc(N6CCOCC6)ncc5c4)C3)cc2CN1[C@H]1CCCNC1.

What is the InChIKey of 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is MTSSEPRISUPNNB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c31-27-13-20(12-21-15-33-30(34-28(21)27)36-8-10-39-11-9-36)17-35-7-5-25(19-35)40-24-3-4-26-22(14-24)18-37(29(26)38)23-2-1-6-32-16-23/h3-4,12-15,23,25,32H,1-2,5-11,16-19H2/t23-,25-/m0/s1.

What are the key properties of 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 563.10 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[(8-chloro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 174213006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).