[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen

C81H99Cl4FN14O5 — CID 157251288

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen (PubChem CID 157251288) has the molecular formula C81H99Cl4FN14O5 and a molecular weight of 1509.59 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
• PubChem CID: 157251288
• Molecular Formula: C81H99Cl4FN14O5
• Molecular Weight: 1509.59 g/mol
• Exact Mass: 1506.67
• IUPAC Name: [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
• SMILES: CCc1cc(NC(=O)NC[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cnccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CO[C@@H]1CN(C2CCN(C(=O)c3nccc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.[H][H].[H][H]
• InChI: InChI=1S/C28H31Cl2N3O2.C27H30Cl2N4O2.C26H34FN7O.2H2/c1-35-26-18-33(13-9-21(26)16-19-6-7-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)27-23-5-3-2-4-20(23)8-12-31-27;1-35-26-17-33(11-7-19(26)14-18-2-4-22(28)23(29)15-18)21-8-12-32(13-9-21)27(34)25-5-3-20-16-30-10-6-24(20)31-25;1-3-19-14-22(25-30-31-32-33(25)2)16-24(15-19)29-26(35)28-17-21-7-5-13-34(18-21)12-4-6-20-8-10-23(27)11-9-20;;/h2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3;2-6,10,15-16,19,21,26H,7-9,11-14,17H2,1H3;8-11,14-16,21H,3-7,12-13,17-18H2,1-2H3,(H2,28,29,35);2*1H/t21-,26-;19-,26-;21-;;/m110../s1
• InChIKey: AWJJQVNDRVLNBL-BTSHUWQESA-N
• XLogP: 15.38
• TPSA: 192.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.59
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?

The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen (CID 157251288) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen.

What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?

The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen is CCc1cc(NC(=O)NC[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cnccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CO[C@@H]1CN(C2CCN(C(=O)c3nccc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.[H][H].[H][H].

What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?

The InChIKey is AWJJQVNDRVLNBL-BTSHUWQESA-N. The full InChI is InChI=1S/C28H31Cl2N3O2.C27H30Cl2N4O2.C26H34FN7O.2H2/c1-35-26-18-33(13-9-21(26)16-19-6-7-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)27-23-5-3-2-4-20(23)8-12-31-27;1-35-26-17-33(11-7-19(26)14-18-2-4-22(28)23(29)15-18)21-8-12-32(13-9-21)27(34)25-5-3-20-16-30-10-6-24(20)31-25;1-3-19-14-22(25-30-31-32-33(25)2)16-24(15-19)29-26(35)28-17-21-7-5-13-34(18-21)12-4-6-20-8-10-23(27)11-9-20;;/h2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3;2-6,10,15-16,19,21,26H,7-9,11-14,17H2,1H3;8-11,14-16,21H,3-7,12-13,17-18H2,1-2H3,(H2,28,29,35);2*1H/t21-,26-;19-,26-;21-;;/m110../s1.

What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen has a molecular weight of 1509.59 g/mol, XLogP of 15.38, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen is sourced from PubChem (CID 157251288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).