CID 163556343

C37H44IN4O5S- — CID 163556343

IUPAC—
SMILESCOc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)N1C3CCC1[I-]N(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C37H44IN4O5S/c1-40-20-24-9-15-32(38-40)42(24)36(44)37-17-16-30(37)29-19-25(47-2)10-14-27(29)34-33(22-6-4-3-5-7-22)28-13-8-23(18-31(28)41(34)21-37)35(43)39-48(45,46)26-11-12-26/h8,10,13-14,18-19,22,24,26,30,32H,3-7,9,11-12,15-17,20-21H2,1-2H3,(H,39,43)/q-1/t24?,30-,32?,37-/m1/s1
InChIKeyJHIWSFCGQGROES-JHJVSSLGSA-N
MW783.75 g/mol
LogP2.73
Rot. Bonds6

About CID 163556343

CID 163556343 (PubChem CID 163556343) has the molecular formula C37H44IN4O5S- and a molecular weight of 783.75 g/mol.

Molecular Properties

Compound NameCID 163556343
PubChem CID163556343
Molecular FormulaC37H44IN4O5S-
Molecular Weight783.75 g/mol
Exact Mass783.21
IUPAC Name—
SMILESCOc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)N1C3CCC1[I-]N(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C37H44IN4O5S/c1-40-20-24-9-15-32(38-40)42(24)36(44)37-17-16-30(37)29-19-25(47-2)10-14-27(29)34-33(22-6-4-3-5-7-22)28-13-8-23(18-31(28)41(34)21-37)35(43)39-48(45,46)26-11-12-26/h8,10,13-14,18-19,22,24,26,30,32H,3-7,9,11-12,15-17,20-21H2,1-2H3,(H,39,43)/q-1/t24?,30-,32?,37-/m1/s1
InChIKeyJHIWSFCGQGROES-JHJVSSLGSA-N
XLogP2.73
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 148589628
CID 148589628
(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 59837564
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-piperidin-1-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25151194
N-(azetidin-1-ylsulfonyl)-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 42641492
19-cyclohexyl-N-cyclopropylsulfonyl-10-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25143140
19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25013740
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25018831
19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25142999
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 70938286
10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25143137
(8S,10R)-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-pentan-3-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 59743038
13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 163951014

Frequently Asked Questions

What is the IUPAC name of CID 163556343?
The IUPAC name of CID 163556343 (CID 163556343) is not available.
What is the SMILES notation for CID 163556343?
The canonical SMILES for CID 163556343 is COc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)N1C3CCC1[I-]N(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.
What is the InChIKey of CID 163556343?
The InChIKey is JHIWSFCGQGROES-JHJVSSLGSA-N. The full InChI is InChI=1S/C37H44IN4O5S/c1-40-20-24-9-15-32(38-40)42(24)36(44)37-17-16-30(37)29-19-25(47-2)10-14-27(29)34-33(22-6-4-3-5-7-22)28-13-8-23(18-31(28)41(34)21-37)35(43)39-48(45,46)26-11-12-26/h8,10,13-14,18-19,22,24,26,30,32H,3-7,9,11-12,15-17,20-21H2,1-2H3,(H,39,43)/q-1/t24?,30-,32?,37-/m1/s1.
What are the key properties of CID 163556343?
CID 163556343 has a molecular weight of 783.75 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163556343 is sourced from PubChem (CID 163556343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).