[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)

C88H97Cl6N9O8 — CID 158792424

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate) (PubChem CID 158792424) has the molecular formula C88H97Cl6N9O8 and a molecular weight of 1621.52 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate).

Molecular Properties

• Compound Name: [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)
• PubChem CID: 158792424
• Molecular Formula: C88H97Cl6N9O8
• Molecular Weight: 1621.52 g/mol
• Exact Mass: 1617.56
• IUPAC Name: [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)
• SMILES: CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3cnc4ccccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3cnc4ccccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.O=C(c1cnc2ccccc2c1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
• InChI: InChI=1S/2C30H33Cl2N3O3.C28H31Cl2N3O2/c2*1-20(36)38-19-25-18-35(11-8-22(25)14-21-6-7-27(31)28(32)15-21)26-9-12-34(13-10-26)30(37)24-16-23-4-2-3-5-29(23)33-17-24;29-25-6-5-19(14-26(25)30)13-20-7-10-33(17-23(20)18-34)24-8-11-32(12-9-24)28(35)22-15-21-3-1-2-4-27(21)31-16-22/h2*2-7,15-17,22,25-26H,8-14,18-19H2,1H3;1-6,14-16,20,23-24,34H,7-13,17-18H2/t2*22?,25-;20?,23-/m000/s1
• InChIKey: ISLCSIQGMQWCIF-GCHNNSBDSA-N
• XLogP: 17.10
• TPSA: 182.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.52
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)?

The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate) (CID 158792424) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate).

What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)?

The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate) is CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3cnc4ccccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3cnc4ccccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.O=C(c1cnc2ccccc2c1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.

What is the InChIKey of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)?

The InChIKey is ISLCSIQGMQWCIF-GCHNNSBDSA-N. The full InChI is InChI=1S/2C30H33Cl2N3O3.C28H31Cl2N3O2/c2*1-20(36)38-19-25-18-35(11-8-22(25)14-21-6-7-27(31)28(32)15-21)26-9-12-34(13-10-26)30(37)24-16-23-4-2-3-5-29(23)33-17-24;29-25-6-5-19(14-26(25)30)13-20-7-10-33(17-23(20)18-34)24-8-11-32(12-9-24)28(35)22-15-21-3-1-2-4-27(21)31-16-22/h2*2-7,15-17,22,25-26H,8-14,18-19H2,1H3;1-6,14-16,20,23-24,34H,7-13,17-18H2/t2*22?,25-;20?,23-/m000/s1.

What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate)?

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate) has a molecular weight of 1621.52 g/mol, XLogP of 17.10, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone;bis([(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-3-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate) is sourced from PubChem (CID 158792424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).