(3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

C30H35ClN4O3 — CID 142440825

About (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

(3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (PubChem CID 142440825) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
• PubChem CID: 142440825
• Molecular Formula: C30H35ClN4O3
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.24
• IUPAC Name: (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
• SMILES: CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCCNCC3)cc2C(=O)N1Cc1ccc(C)cn1
• InChI: InChI=1S/C30H35ClN4O3/c1-21-5-11-25(33-18-21)19-35-28(36)26-17-23(29(2,37)20-34-15-4-13-32-14-16-34)8-12-27(26)30(35,38-3)22-6-9-24(31)10-7-22/h5-12,17-18,32,37H,4,13-16,19-20H2,1-3H3/t29?,30-/m1/s1
• InChIKey: RHVCHHAXASYWJZ-BDCODIICSA-N
• XLogP: 4.05
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (CID 142440825) is (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCCNCC3)cc2C(=O)N1Cc1ccc(C)cn1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?

The InChIKey is RHVCHHAXASYWJZ-BDCODIICSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-21-5-11-25(33-18-21)19-35-28(36)26-17-23(29(2,37)20-34-15-4-13-32-14-16-34)8-12-27(26)30(35,38-3)22-6-9-24(31)10-7-22/h5-12,17-18,32,37H,4,13-16,19-20H2,1-3H3/t29?,30-/m1/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?

(3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one has a molecular weight of 535.09 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is sourced from PubChem (CID 142440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).