CID 158728970

C30H50B27N4O5 — CID 158728970

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC2CC1CN(Cc1ccccc1)C2.CC(C)(C)OC(=O)N1CC2CNCC1C2.CO.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H26N2O2.C11H20N2O2.CH4O.B27/c1-18(2,3)22-17(21)20-12-15-9-16(20)13-19(11-15)10-14-7-5-4-6-8-14;1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8;1-2;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13/h4-8,15-16H,9-13H2,1-3H3;8-9,12H,4-7H2,1-3H3;2H,1H3;
InChIKeyICORKUYHLHLULH-UHFFFAOYSA-N
MW838.68 g/mol
LogP-6.33
Rot. Bonds14

About CID 158728970

CID 158728970 (PubChem CID 158728970) has the molecular formula C30H50B27N4O5 and a molecular weight of 838.68 g/mol.

Molecular Properties

Compound NameCID 158728970
PubChem CID158728970
Molecular FormulaC30H50B27N4O5
Molecular Weight838.68 g/mol
Exact Mass843.63
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC2CC1CN(Cc1ccccc1)C2.CC(C)(C)OC(=O)N1CC2CNCC1C2.CO.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H26N2O2.C11H20N2O2.CH4O.B27/c1-18(2,3)22-17(21)20-12-15-9-16(20)13-19(11-15)10-14-7-5-4-6-8-14;1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8;1-2;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13/h4-8,15-16H,9-13H2,1-3H3;8-9,12H,4-7H2,1-3H3;2H,1H3;
InChIKeyICORKUYHLHLULH-UHFFFAOYSA-N
XLogP-6.33
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.68
LogP ≤ 5-6.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 11581219
1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604

Frequently Asked Questions

What is the IUPAC name of CID 158728970?
The IUPAC name of CID 158728970 (CID 158728970) is not available.
What is the SMILES notation for CID 158728970?
The canonical SMILES for CID 158728970 is CC(C)(C)OC(=O)N1CC2CC1CN(Cc1ccccc1)C2.CC(C)(C)OC(=O)N1CC2CNCC1C2.CO.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158728970?
The InChIKey is ICORKUYHLHLULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C11H20N2O2.CH4O.B27/c1-18(2,3)22-17(21)20-12-15-9-16(20)13-19(11-15)10-14-7-5-4-6-8-14;1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8;1-2;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13/h4-8,15-16H,9-13H2,1-3H3;8-9,12H,4-7H2,1-3H3;2H,1H3;.
What are the key properties of CID 158728970?
CID 158728970 has a molecular weight of 838.68 g/mol, XLogP of -6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158728970 is sourced from PubChem (CID 158728970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).