CID 161363253

C47H64BN8O9 — CID 161363253

IUPAC—
SMILESCC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1C(N)=O.CC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1CN.CN1c2cc(O)ccc2C[C@H]1CN.NC[C@@H]1Cc2ccc(O)cc2N1.[B]
InChIInChI=1S/C14H18N2O4.C14H20N2O3.C10H14N2O.C9H12N2O.B/c1-14(2,3)20-13(19)16-10-7-9(17)5-4-8(10)6-11(16)12(15)18;1-14(2,3)19-13(18)16-10(8-15)6-9-4-5-11(17)7-12(9)16;1-12-8(6-11)4-7-2-3-9(13)5-10(7)12;10-5-7-3-6-1-2-8(12)4-9(6)11-7;/h4-5,7,11,17H,6H2,1-3H3,(H2,15,18);4-5,7,10,17H,6,8,15H2,1-3H3;2-3,5,8,13H,4,6,11H2,1H3;1-2,4,7,11-12H,3,5,10H2;/t11-;10-;8-;7-;/m0000./s1
InChIKeyNLVQKJSKRDMEOQ-OOJUGCPBSA-N
MW895.89 g/mol
LogP4.58
Rot. Bonds4

About CID 161363253

CID 161363253 (PubChem CID 161363253) has the molecular formula C47H64BN8O9 and a molecular weight of 895.89 g/mol.

Molecular Properties

Compound NameCID 161363253
PubChem CID161363253
Molecular FormulaC47H64BN8O9
Molecular Weight895.89 g/mol
Exact Mass895.49
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1C(N)=O.CC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1CN.CN1c2cc(O)ccc2C[C@H]1CN.NC[C@@H]1Cc2ccc(O)cc2N1.[B]
InChIInChI=1S/C14H18N2O4.C14H20N2O3.C10H14N2O.C9H12N2O.B/c1-14(2,3)20-13(19)16-10-7-9(17)5-4-8(10)6-11(16)12(15)18;1-14(2,3)19-13(18)16-10(8-15)6-9-4-5-11(17)7-12(9)16;1-12-8(6-11)4-7-2-3-9(13)5-10(7)12;10-5-7-3-6-1-2-8(12)4-9(6)11-7;/h4-5,7,11,17H,6H2,1-3H3,(H2,15,18);4-5,7,10,17H,6,8,15H2,1-3H3;2-3,5,8,13H,4,6,11H2,1H3;1-2,4,7,11-12H,3,5,10H2;/t11-;10-;8-;7-;/m0000./s1
InChIKeyNLVQKJSKRDMEOQ-OOJUGCPBSA-N
XLogP4.58
TPSA276.42 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.89
LogP ≤ 54.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
tert-butyl (2S)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681204
tert-butyl (2R)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681203
1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propan-2-yl-2,3-dihydroindole-2-carboxylic acid
CID 165438296
7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 158490395
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709

Frequently Asked Questions

What is the IUPAC name of CID 161363253?
The IUPAC name of CID 161363253 (CID 161363253) is not available.
What is the SMILES notation for CID 161363253?
The canonical SMILES for CID 161363253 is CC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1C(N)=O.CC(C)(C)OC(=O)N1c2cc(O)ccc2C[C@H]1CN.CN1c2cc(O)ccc2C[C@H]1CN.NC[C@@H]1Cc2ccc(O)cc2N1.[B].
What is the InChIKey of CID 161363253?
The InChIKey is NLVQKJSKRDMEOQ-OOJUGCPBSA-N. The full InChI is InChI=1S/C14H18N2O4.C14H20N2O3.C10H14N2O.C9H12N2O.B/c1-14(2,3)20-13(19)16-10-7-9(17)5-4-8(10)6-11(16)12(15)18;1-14(2,3)19-13(18)16-10(8-15)6-9-4-5-11(17)7-12(9)16;1-12-8(6-11)4-7-2-3-9(13)5-10(7)12;10-5-7-3-6-1-2-8(12)4-9(6)11-7;/h4-5,7,11,17H,6H2,1-3H3,(H2,15,18);4-5,7,10,17H,6,8,15H2,1-3H3;2-3,5,8,13H,4,6,11H2,1H3;1-2,4,7,11-12H,3,5,10H2;/t11-;10-;8-;7-;/m0000./s1.
What are the key properties of CID 161363253?
CID 161363253 has a molecular weight of 895.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161363253 is sourced from PubChem (CID 161363253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).