CID 159419351

C37H53B34N3O6 — CID 159419351

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCC2CCC(C1)N2C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1C2CCCCC1CC2.[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])B(B([B])[B])B([B])[B]
InChIInChI=1S/C20H28N2O4.C16H21NO2.CH4.B34/c1-20(2,3)26-18(23)21-12-11-16-9-10-17(13-21)22(16)19(24)25-14-15-7-5-4-6-8-15;18-16(19-12-13-6-2-1-3-7-13)17-14-8-4-5-9-15(17)11-10-14;;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h4-8,16-17H,9-14H2,1-3H3;1-3,6-7,14-15H,4-5,8-12H2;1H4;
InChIKeyOUFYNRNNRZDZNE-UHFFFAOYSA-N
MW1003.45 g/mol
LogP-4.78
Rot. Bonds19

About CID 159419351

CID 159419351 (PubChem CID 159419351) has the molecular formula C37H53B34N3O6 and a molecular weight of 1003.45 g/mol.

Molecular Properties

Compound NameCID 159419351
PubChem CID159419351
Molecular FormulaC37H53B34N3O6
Molecular Weight1003.45 g/mol
Exact Mass1009.71
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCC2CCC(C1)N2C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1C2CCCCC1CC2.[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])B(B([B])[B])B([B])[B]
InChIInChI=1S/C20H28N2O4.C16H21NO2.CH4.B34/c1-20(2,3)26-18(23)21-12-11-16-9-10-17(13-21)22(16)19(24)25-14-15-7-5-4-6-8-15;18-16(19-12-13-6-2-1-3-7-13)17-14-8-4-5-9-15(17)11-10-14;;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h4-8,16-17H,9-14H2,1-3H3;1-3,6-7,14-15H,4-5,8-12H2;1H4;
InChIKeyOUFYNRNNRZDZNE-UHFFFAOYSA-N
XLogP-4.78
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001003.45
LogP ≤ 5-4.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171328280
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468

Frequently Asked Questions

What is the IUPAC name of CID 159419351?
The IUPAC name of CID 159419351 (CID 159419351) is not available.
What is the SMILES notation for CID 159419351?
The canonical SMILES for CID 159419351 is C.CC(C)(C)OC(=O)N1CCC2CCC(C1)N2C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1C2CCCCC1CC2.[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])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159419351?
The InChIKey is OUFYNRNNRZDZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.C16H21NO2.CH4.B34/c1-20(2,3)26-18(23)21-12-11-16-9-10-17(13-21)22(16)19(24)25-14-15-7-5-4-6-8-15;18-16(19-12-13-6-2-1-3-7-13)17-14-8-4-5-9-15(17)11-10-14;;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h4-8,16-17H,9-14H2,1-3H3;1-3,6-7,14-15H,4-5,8-12H2;1H4;.
What are the key properties of CID 159419351?
CID 159419351 has a molecular weight of 1003.45 g/mol, XLogP of -4.78, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159419351 is sourced from PubChem (CID 159419351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).