(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one

C56H55ClFN13O4S — CID 159101168

IUPAC(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.[2H]S(C)(F)C#N
InChIInChI=1S/C27H25ClN6O2.C27H26N6O2.C2H4FNS/c1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-19(11-14-32)24-21-9-12-28-25(21)33-26(31-24)22(16-30-33)20-7-8-23(29-15-20)18-5-3-2-4-6-18;1-5(3)2-4/h2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,19,28,34H,10-11,13-14H2,1H3;5H,1H3/t16-;17-;/m11./s1/i;;5D
InChIKeyKDHMVGAQZRCNGG-VAKLTFLZSA-N
MW1061.67 g/mol
LogP9.69
Rot. Bonds8

About (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one

(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one (PubChem CID 159101168) has the molecular formula C56H55ClFN13O4S and a molecular weight of 1061.67 g/mol. Its IUPAC name is (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one
PubChem CID159101168
Molecular FormulaC56H55ClFN13O4S
Molecular Weight1061.67 g/mol
Exact Mass1060.40
IUPAC Name(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.[2H]S(C)(F)C#N
InChIInChI=1S/C27H25ClN6O2.C27H26N6O2.C2H4FNS/c1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-19(11-14-32)24-21-9-12-28-25(21)33-26(31-24)22(16-30-33)20-7-8-23(29-15-20)18-5-3-2-4-6-18;1-5(3)2-4/h2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,19,28,34H,10-11,13-14H2,1H3;5H,1H3/t16-;17-;/m11./s1/i;;5D
InChIKeyKDHMVGAQZRCNGG-VAKLTFLZSA-N
XLogP9.69
TPSA222.61 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.67
LogP ≤ 59.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one (CID 159101168) is (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one is C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.[2H]S(C)(F)C#N.
What is the InChIKey of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one?
The InChIKey is KDHMVGAQZRCNGG-VAKLTFLZSA-N. The full InChI is InChI=1S/C27H25ClN6O2.C27H26N6O2.C2H4FNS/c1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-19(11-14-32)24-21-9-12-28-25(21)33-26(31-24)22(16-30-33)20-7-8-23(29-15-20)18-5-3-2-4-6-18;1-5(3)2-4/h2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,19,28,34H,10-11,13-14H2,1H3;5H,1H3/t16-;17-;/m11./s1/i;;5D.
What are the key properties of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one?
(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one has a molecular weight of 1061.67 g/mol, XLogP of 9.69, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(deuterio-fluoro-methyl-λ4-sulfanyl)formonitrile;(2R)-2-hydroxy-1-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 159101168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).