CID 158270527

C57H72B46N4O9 — CID 158270527

IUPAC—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(OCOC)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccc(O)cc32)cc1.[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([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C32H42N2O6.C25H30N2O3.B46/c1-7-33(8-2)29(35)24-12-10-23(11-13-24)27-21-32(39-28-15-14-25(20-26(27)28)38-22-37-6)16-9-18-34(19-17-32)30(36)40-31(3,4)5;1-3-27(4-2)24(29)19-8-6-18(7-9-19)22-17-25(12-5-14-26-15-13-25)30-23-11-10-20(28)16-21(22)23;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h10-15,20-21H,7-9,16-19,22H2,1-6H3;6-11,16-17,26,28H,3-5,12-15H2,1-2H3;
InChIKeyHZOPNCFINMIOAI-UHFFFAOYSA-N
MW1454.57 g/mol
LogP-7.17
Rot. Bonds32

About CID 158270527

CID 158270527 (PubChem CID 158270527) has the molecular formula C57H72B46N4O9 and a molecular weight of 1454.57 g/mol.

Molecular Properties

Compound NameCID 158270527
PubChem CID158270527
Molecular FormulaC57H72B46N4O9
Molecular Weight1454.57 g/mol
Exact Mass1462.96
IUPAC Name—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(OCOC)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccc(O)cc32)cc1.[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([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C32H42N2O6.C25H30N2O3.B46/c1-7-33(8-2)29(35)24-12-10-23(11-13-24)27-21-32(39-28-15-14-25(20-26(27)28)38-22-37-6)16-9-18-34(19-17-32)30(36)40-31(3,4)5;1-3-27(4-2)24(29)19-8-6-18(7-9-19)22-17-25(12-5-14-26-15-13-25)30-23-11-10-20(28)16-21(22)23;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h10-15,20-21H,7-9,16-19,22H2,1-6H3;6-11,16-17,26,28H,3-5,12-15H2,1-2H3;
InChIKeyHZOPNCFINMIOAI-UHFFFAOYSA-N
XLogP-7.17
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001454.57
LogP ≤ 5-7.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
CID 159942874
CID 159942874
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
N,N-diethyl-4-(6'-methylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 59674324
N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 11190573
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
tert-butyl 4-[4-(diethylcarbamoyl)-2-(methoxymethoxy)phenyl]-6-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-fluorospiro[chromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide;N,N-diethyl-4-(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-hydroxybenzamide
CID 162221965
tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 160954877
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
CID 91318518
CID 91318518

Frequently Asked Questions

What is the IUPAC name of CID 158270527?
The IUPAC name of CID 158270527 (CID 158270527) is not available.
What is the SMILES notation for CID 158270527?
The canonical SMILES for CID 158270527 is CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(OCOC)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccc(O)cc32)cc1.[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([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158270527?
The InChIKey is HZOPNCFINMIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6.C25H30N2O3.B46/c1-7-33(8-2)29(35)24-12-10-23(11-13-24)27-21-32(39-28-15-14-25(20-26(27)28)38-22-37-6)16-9-18-34(19-17-32)30(36)40-31(3,4)5;1-3-27(4-2)24(29)19-8-6-18(7-9-19)22-17-25(12-5-14-26-15-13-25)30-23-11-10-20(28)16-21(22)23;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h10-15,20-21H,7-9,16-19,22H2,1-6H3;6-11,16-17,26,28H,3-5,12-15H2,1-2H3;.
What are the key properties of CID 158270527?
CID 158270527 has a molecular weight of 1454.57 g/mol, XLogP of -7.17, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158270527 is sourced from PubChem (CID 158270527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).