(2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid

C48H61BCl2N6OS — CID 90962238

IUPAC(2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid
SMILESCCC(CN1CCC(=C2c3ccc(Cl)cc3CCc3cc(C)cnc32)CC1)NB(C)O.Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C[C@@H](N)CS)CC1
InChIInChI=1S/C25H33BClN3O.C23H28ClN3S/c1-4-22(29-26(3)31)16-30-11-9-18(10-12-30)24-23-8-7-21(27)14-19(23)5-6-20-13-17(2)15-28-25(20)24;1-15-10-18-3-2-17-11-19(24)4-5-21(17)22(23(18)26-12-15)16-6-8-27(9-7-16)13-20(25)14-28/h7-8,13-15,22,29,31H,4-6,9-12,16H2,1-3H3;4-5,10-12,20,28H,2-3,6-9,13-14,25H2,1H3/t;20-/m.1/s1
InChIKeyITKKTWGLPZHISW-BJFWBBLWSA-N
MW851.84 g/mol
LogP8.82
Rot. Bonds8

About (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid

(2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid (PubChem CID 90962238) has the molecular formula C48H61BCl2N6OS and a molecular weight of 851.84 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid
PubChem CID90962238
Molecular FormulaC48H61BCl2N6OS
Molecular Weight851.84 g/mol
Exact Mass850.41
IUPAC Name(2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid
SMILESCCC(CN1CCC(=C2c3ccc(Cl)cc3CCc3cc(C)cnc32)CC1)NB(C)O.Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C[C@@H](N)CS)CC1
InChIInChI=1S/C25H33BClN3O.C23H28ClN3S/c1-4-22(29-26(3)31)16-30-11-9-18(10-12-30)24-23-8-7-21(27)14-19(23)5-6-20-13-17(2)15-28-25(20)24;1-15-10-18-3-2-17-11-19(24)4-5-21(17)22(23(18)26-12-15)16-6-8-27(9-7-16)13-20(25)14-28/h7-8,13-15,22,29,31H,4-6,9-12,16H2,1-3H3;4-5,10-12,20,28H,2-3,6-9,13-14,25H2,1H3/t;20-/m.1/s1
InChIKeyITKKTWGLPZHISW-BJFWBBLWSA-N
XLogP8.82
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.84
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid?
The IUPAC name of (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid (CID 90962238) is (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid?
The canonical SMILES for (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid is CCC(CN1CCC(=C2c3ccc(Cl)cc3CCc3cc(C)cnc32)CC1)NB(C)O.Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C[C@@H](N)CS)CC1.
What is the InChIKey of (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid?
The InChIKey is ITKKTWGLPZHISW-BJFWBBLWSA-N. The full InChI is InChI=1S/C25H33BClN3O.C23H28ClN3S/c1-4-22(29-26(3)31)16-30-11-9-18(10-12-30)24-23-8-7-21(27)14-19(23)5-6-20-13-17(2)15-28-25(20)24;1-15-10-18-3-2-17-11-19(24)4-5-21(17)22(23(18)26-12-15)16-6-8-27(9-7-16)13-20(25)14-28/h7-8,13-15,22,29,31H,4-6,9-12,16H2,1-3H3;4-5,10-12,20,28H,2-3,6-9,13-14,25H2,1H3/t;20-/m.1/s1.
What are the key properties of (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid?
(2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid has a molecular weight of 851.84 g/mol, XLogP of 8.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol;N-[1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 90962238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).