CID 163947719

C46H59B3BrN12O7 — CID 163947719

IUPAC—
SMILESC.CB1O[B]OB(C)O1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cc(Br)cc4[nH]ncc34)nc2)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cc(C)cc4[nH]ncc34)nc2)C1
InChIInChI=1S/C22H26N6O2.C21H23BrN6O2.C2H6B3O3.CH4/c1-14-8-17(19-12-25-26-20(19)9-14)11-24-21-5-4-16(10-23-21)22(30)28-7-6-18(13-28)27(3)15(2)29;1-13(29)27(2)17-5-6-28(12-17)21(30)14-3-4-20(23-9-14)24-10-15-7-16(22)8-19-18(15)11-25-26-19;1-4-6-3-7-5(2)8-4;/h4-5,8-10,12,18H,6-7,11,13H2,1-3H3,(H,23,24)(H,25,26);3-4,7-9,11,17H,5-6,10,12H2,1-2H3,(H,23,24)(H,25,26);1-2H3;1H4/t18-;17-;;/m00../s1
InChIKeyVOFLISOLMCGDHZ-HLUWFSQJSA-N
MW1004.39 g/mol
LogP6.05
Rot. Bonds10

About CID 163947719

CID 163947719 (PubChem CID 163947719) has the molecular formula C46H59B3BrN12O7 and a molecular weight of 1004.39 g/mol.

Molecular Properties

Compound NameCID 163947719
PubChem CID163947719
Molecular FormulaC46H59B3BrN12O7
Molecular Weight1004.39 g/mol
Exact Mass1003.41
IUPAC Name—
SMILESC.CB1O[B]OB(C)O1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cc(Br)cc4[nH]ncc34)nc2)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cc(C)cc4[nH]ncc34)nc2)C1
InChIInChI=1S/C22H26N6O2.C21H23BrN6O2.C2H6B3O3.CH4/c1-14-8-17(19-12-25-26-20(19)9-14)11-24-21-5-4-16(10-23-21)22(30)28-7-6-18(13-28)27(3)15(2)29;1-13(29)27(2)17-5-6-28(12-17)21(30)14-3-4-20(23-9-14)24-10-15-7-16(22)8-19-18(15)11-25-26-19;1-4-6-3-7-5(2)8-4;/h4-5,8-10,12,18H,6-7,11,13H2,1-3H3,(H,23,24)(H,25,26);3-4,7-9,11,17H,5-6,10,12H2,1-2H3,(H,23,24)(H,25,26);1-2H3;1H4/t18-;17-;;/m00../s1
InChIKeyVOFLISOLMCGDHZ-HLUWFSQJSA-N
XLogP6.05
TPSA216.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.39
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-[6-(1H-indazol-4-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146664648
N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146670643
N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride
CID 163429285
N-methyl-N-[(3S)-1-[6-(2-pyridin-3-ylpropan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146670880
N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146665102
N-methyl-N-[(3S)-1-[6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 162775557
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide
CID 146637375
[3-(diethylamino)pyrrolidin-1-yl]-[6-(methylamino)-3-pyridinyl]methanone
CID 63175158
N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 139351335
N-[1-[2-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311172
N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311841
[6-(ethylamino)-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62180267

Frequently Asked Questions

What is the IUPAC name of CID 163947719?
The IUPAC name of CID 163947719 (CID 163947719) is not available.
What is the SMILES notation for CID 163947719?
The canonical SMILES for CID 163947719 is C.CB1O[B]OB(C)O1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cc(Br)cc4[nH]ncc34)nc2)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cc(C)cc4[nH]ncc34)nc2)C1.
What is the InChIKey of CID 163947719?
The InChIKey is VOFLISOLMCGDHZ-HLUWFSQJSA-N. The full InChI is InChI=1S/C22H26N6O2.C21H23BrN6O2.C2H6B3O3.CH4/c1-14-8-17(19-12-25-26-20(19)9-14)11-24-21-5-4-16(10-23-21)22(30)28-7-6-18(13-28)27(3)15(2)29;1-13(29)27(2)17-5-6-28(12-17)21(30)14-3-4-20(23-9-14)24-10-15-7-16(22)8-19-18(15)11-25-26-19;1-4-6-3-7-5(2)8-4;/h4-5,8-10,12,18H,6-7,11,13H2,1-3H3,(H,23,24)(H,25,26);3-4,7-9,11,17H,5-6,10,12H2,1-2H3,(H,23,24)(H,25,26);1-2H3;1H4/t18-;17-;;/m00../s1.
What are the key properties of CID 163947719?
CID 163947719 has a molecular weight of 1004.39 g/mol, XLogP of 6.05, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163947719 is sourced from PubChem (CID 163947719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).