CID 162205367

C50H60BBrN6O8 — CID 162205367

IUPAC—
SMILESCC(C)(O)C(C)(C)O.COc1cccc(C[C@H]2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)C[C@@H]2CO)c1.COc1cccc(C[C@H]2C(=O)N(c3ccc(Br)cc3)C[C@@H]2CO)c1.[B]c1cn[nH]c1
InChIInChI=1S/C22H23N3O3.C19H20BrNO3.C6H14O2.C3H3BN2/c1-28-20-4-2-3-15(9-20)10-21-18(14-26)13-25(22(21)27)19-7-5-16(6-8-19)17-11-23-24-12-17;1-24-17-4-2-3-13(9-17)10-18-14(12-22)11-21(19(18)23)16-7-5-15(20)6-8-16;1-5(2,7)6(3,4)8;4-3-1-5-6-2-3/h2-9,11-12,18,21,26H,10,13-14H2,1H3,(H,23,24);2-9,14,18,22H,10-12H2,1H3;7-8H,1-4H3;1-2H,(H,5,6)/t18-,21-;14-,18-;;/m11../s1
InChIKeyGUHOFDNZFYYGQV-XFVXVFCESA-N
MW963.78 g/mol
LogP5.90
Rot. Bonds12

About CID 162205367

CID 162205367 (PubChem CID 162205367) has the molecular formula C50H60BBrN6O8 and a molecular weight of 963.78 g/mol.

Molecular Properties

Compound NameCID 162205367
PubChem CID162205367
Molecular FormulaC50H60BBrN6O8
Molecular Weight963.78 g/mol
Exact Mass962.37
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.COc1cccc(C[C@H]2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)C[C@@H]2CO)c1.COc1cccc(C[C@H]2C(=O)N(c3ccc(Br)cc3)C[C@@H]2CO)c1.[B]c1cn[nH]c1
InChIInChI=1S/C22H23N3O3.C19H20BrNO3.C6H14O2.C3H3BN2/c1-28-20-4-2-3-15(9-20)10-21-18(14-26)13-25(22(21)27)19-7-5-16(6-8-19)17-11-23-24-12-17;1-24-17-4-2-3-13(9-17)10-18-14(12-22)11-21(19(18)23)16-7-5-15(20)6-8-16;1-5(2,7)6(3,4)8;4-3-1-5-6-2-3/h2-9,11-12,18,21,26H,10,13-14H2,1H3,(H,23,24);2-9,14,18,22H,10-12H2,1H3;7-8H,1-4H3;1-2H,(H,5,6)/t18-,21-;14-,18-;;/m11../s1
InChIKeyGUHOFDNZFYYGQV-XFVXVFCESA-N
XLogP5.90
TPSA197.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.78
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 139547220
1-[3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158605330
3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 161403764
2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one
CID 139547283
1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532326
3-[[2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 148515048
4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
CID 146585182
[5-bromo-1-[4-(3-methoxyphenyl)phenyl]pyrazol-4-yl]methanol
CID 21418305
1-[3-ethoxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one
CID 118238979
1-[(3-methoxyphenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 122671609
3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 118238909
(3R,4R)-3,4-bis[(3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one
CID 11580724

Frequently Asked Questions

What is the IUPAC name of CID 162205367?
The IUPAC name of CID 162205367 (CID 162205367) is not available.
What is the SMILES notation for CID 162205367?
The canonical SMILES for CID 162205367 is CC(C)(O)C(C)(C)O.COc1cccc(C[C@H]2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)C[C@@H]2CO)c1.COc1cccc(C[C@H]2C(=O)N(c3ccc(Br)cc3)C[C@@H]2CO)c1.[B]c1cn[nH]c1.
What is the InChIKey of CID 162205367?
The InChIKey is GUHOFDNZFYYGQV-XFVXVFCESA-N. The full InChI is InChI=1S/C22H23N3O3.C19H20BrNO3.C6H14O2.C3H3BN2/c1-28-20-4-2-3-15(9-20)10-21-18(14-26)13-25(22(21)27)19-7-5-16(6-8-19)17-11-23-24-12-17;1-24-17-4-2-3-13(9-17)10-18-14(12-22)11-21(19(18)23)16-7-5-15(20)6-8-16;1-5(2,7)6(3,4)8;4-3-1-5-6-2-3/h2-9,11-12,18,21,26H,10,13-14H2,1H3,(H,23,24);2-9,14,18,22H,10-12H2,1H3;7-8H,1-4H3;1-2H,(H,5,6)/t18-,21-;14-,18-;;/m11../s1.
What are the key properties of CID 162205367?
CID 162205367 has a molecular weight of 963.78 g/mol, XLogP of 5.90, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162205367 is sourced from PubChem (CID 162205367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).