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

C76H99Cl2F2N17O4 — CID 159266981

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
SMILESCCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3cncc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H31Cl2N3O2.C25H32FN7O.C23H28FN7O.4H2/c1-35-27-18-33(11-8-20(27)14-19-6-7-25(29)26(30)15-19)22-9-12-32(13-10-22)28(34)24-17-31-16-21-4-2-3-5-23(21)24;1-3-18-13-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-5-4-11-33(17-20)12-10-19-6-8-22(26)9-7-19;1-30-22(27-28-29-30)19-5-2-6-21(14-19)26-23(32)25-15-18-4-3-12-31(16-18)13-11-17-7-9-20(24)10-8-17;;;;/h2-7,15-17,20,22,27H,8-14,18H2,1H3;6-9,13-15,20H,3-5,10-12,16-17H2,1-2H3,(H2,27,28,34);2,5-10,14,18H,3-4,11-13,15-16H2,1H3,(H2,25,26,32);4*1H/t20-,27-;20-;18-;;;;/m100..../s1
InChIKeyKXFQSCZYOFXHSZ-JHXLYASCSA-N
MW1423.64 g/mol
LogP13.46
Rot. Bonds20

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

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen (PubChem CID 159266981) has the molecular formula C76H99Cl2F2N17O4 and a molecular weight of 1423.64 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
PubChem CID159266981
Molecular FormulaC76H99Cl2F2N17O4
Molecular Weight1423.64 g/mol
Exact Mass1421.74
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
SMILESCCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3cncc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H31Cl2N3O2.C25H32FN7O.C23H28FN7O.4H2/c1-35-27-18-33(11-8-20(27)14-19-6-7-25(29)26(30)15-19)22-9-12-32(13-10-22)28(34)24-17-31-16-21-4-2-3-5-23(21)24;1-3-18-13-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-5-4-11-33(17-20)12-10-19-6-8-22(26)9-7-19;1-30-22(27-28-29-30)19-5-2-6-21(14-19)26-23(32)25-15-18-4-3-12-31(16-18)13-11-17-7-9-20(24)10-8-17;;;;/h2-7,15-17,20,22,27H,8-14,18H2,1H3;6-9,13-15,20H,3-5,10-12,16-17H2,1-2H3,(H2,27,28,34);2,5-10,14,18H,3-4,11-13,15-16H2,1H3,(H2,25,26,32);4*1H/t20-,27-;20-;18-;;;;/m100..../s1
InChIKeyKXFQSCZYOFXHSZ-JHXLYASCSA-N
XLogP13.46
TPSA221.61 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.64
LogP ≤ 513.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen with MolForge

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Related Compounds

[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
N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
CID 158103232
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
CID 158211841
1-[4-[4-[(3-chloro-5-fluorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone;[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-4-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;molecular hydrogen
CID 160449626

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-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen (CID 159266981) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]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-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen is CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3cncc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1.[H][H].[H][H].[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-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The InChIKey is KXFQSCZYOFXHSZ-JHXLYASCSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2.C25H32FN7O.C23H28FN7O.4H2/c1-35-27-18-33(11-8-20(27)14-19-6-7-25(29)26(30)15-19)22-9-12-32(13-10-22)28(34)24-17-31-16-21-4-2-3-5-23(21)24;1-3-18-13-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-5-4-11-33(17-20)12-10-19-6-8-22(26)9-7-19;1-30-22(27-28-29-30)19-5-2-6-21(14-19)26-23(32)25-15-18-4-3-12-31(16-18)13-11-17-7-9-20(24)10-8-17;;;;/h2-7,15-17,20,22,27H,8-14,18H2,1H3;6-9,13-15,20H,3-5,10-12,16-17H2,1-2H3,(H2,27,28,34);2,5-10,14,18H,3-4,11-13,15-16H2,1H3,(H2,25,26,32);4*1H/t20-,27-;20-;18-;;;;/m100..../s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen has a molecular weight of 1423.64 g/mol, XLogP of 13.46, 20 rotatable bonds, 4 hydrogen bond donors, and 16 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-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 159266981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).