CID 158962329

C27H35B2N2O11 — CID 158962329

IUPAC—
SMILESCC(C)(C)OC(=O)N1Cc2ccc(O)cc2CC1C(=O)O.C[B]OOCB=O.O=C(O)C1Cc2cc(O)ccc2CN1
InChIInChI=1S/C15H19NO5.C10H11NO3.C2H5B2O3/c1-15(2,3)21-14(20)16-8-9-4-5-11(17)6-10(9)7-12(16)13(18)19;12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8;1-3-7-6-2-4-5/h4-6,12,17H,7-8H2,1-3H3,(H,18,19);1-3,9,11-12H,4-5H2,(H,13,14);2H2,1H3
InChIKeyWVDJPQIJCRXDHZ-UHFFFAOYSA-N
MW585.20 g/mol
LogP2.24
Rot. Bonds6

About CID 158962329

CID 158962329 (PubChem CID 158962329) has the molecular formula C27H35B2N2O11 and a molecular weight of 585.20 g/mol.

Molecular Properties

Compound NameCID 158962329
PubChem CID158962329
Molecular FormulaC27H35B2N2O11
Molecular Weight585.20 g/mol
Exact Mass585.24
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1Cc2ccc(O)cc2CC1C(=O)O.C[B]OOCB=O.O=C(O)C1Cc2cc(O)ccc2CN1
InChIInChI=1S/C15H19NO5.C10H11NO3.C2H5B2O3/c1-15(2,3)21-14(20)16-8-9-4-5-11(17)6-10(9)7-12(16)13(18)19;12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8;1-3-7-6-2-4-5/h4-6,12,17H,7-8H2,1-3H3,(H,18,19);1-3,9,11-12H,4-5H2,(H,13,14);2H2,1H3
InChIKeyWVDJPQIJCRXDHZ-UHFFFAOYSA-N
XLogP2.24
TPSA192.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.20
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
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
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 160578521
4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154049908
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204

Frequently Asked Questions

What is the IUPAC name of CID 158962329?
The IUPAC name of CID 158962329 (CID 158962329) is not available.
What is the SMILES notation for CID 158962329?
The canonical SMILES for CID 158962329 is CC(C)(C)OC(=O)N1Cc2ccc(O)cc2CC1C(=O)O.C[B]OOCB=O.O=C(O)C1Cc2cc(O)ccc2CN1.
What is the InChIKey of CID 158962329?
The InChIKey is WVDJPQIJCRXDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C10H11NO3.C2H5B2O3/c1-15(2,3)21-14(20)16-8-9-4-5-11(17)6-10(9)7-12(16)13(18)19;12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8;1-3-7-6-2-4-5/h4-6,12,17H,7-8H2,1-3H3,(H,18,19);1-3,9,11-12H,4-5H2,(H,13,14);2H2,1H3.
What are the key properties of CID 158962329?
CID 158962329 has a molecular weight of 585.20 g/mol, XLogP of 2.24, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158962329 is sourced from PubChem (CID 158962329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).