CID 165036574

C34H38B2BrN3O7 — CID 165036574

IUPAC—
SMILESCC(C)n1cc(-c2ccc3c(c2)[C@H]([C@H](N[B]C=O)C(=O)O)CCC3)ccc1=O.O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(Br)cc21
InChIInChI=1S/C21H24BN2O4.C13H14BBrNO3/c1-13(2)24-11-16(8-9-19(24)26)15-7-6-14-4-3-5-17(18(14)10-15)20(21(27)28)23-22-12-25;15-9-5-4-8-2-1-3-10(11(8)6-9)12(13(18)19)16-14-7-17/h6-13,17,20,23H,3-5H2,1-2H3,(H,27,28);4-7,10,12,16H,1-3H2,(H,18,19)/t17-,20+;10-,12+/m11/s1
InChIKeyXYXMYVIMPVHHFO-OGAOENPCSA-N
MW702.22 g/mol
LogP4.09
Rot. Bonds12

About CID 165036574

CID 165036574 (PubChem CID 165036574) has the molecular formula C34H38B2BrN3O7 and a molecular weight of 702.22 g/mol.

Molecular Properties

Compound NameCID 165036574
PubChem CID165036574
Molecular FormulaC34H38B2BrN3O7
Molecular Weight702.22 g/mol
Exact Mass701.21
IUPAC Name—
SMILESCC(C)n1cc(-c2ccc3c(c2)[C@H]([C@H](N[B]C=O)C(=O)O)CCC3)ccc1=O.O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(Br)cc21
InChIInChI=1S/C21H24BN2O4.C13H14BBrNO3/c1-13(2)24-11-16(8-9-19(24)26)15-7-6-14-4-3-5-17(18(14)10-15)20(21(27)28)23-22-12-25;15-9-5-4-8-2-1-3-10(11(8)6-9)12(13(18)19)16-14-7-17/h6-13,17,20,23H,3-5H2,1-2H3,(H,27,28);4-7,10,12,16H,1-3H2,(H,18,19)/t17-,20+;10-,12+/m11/s1
InChIKeyXYXMYVIMPVHHFO-OGAOENPCSA-N
XLogP4.09
TPSA154.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.22
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164961185
CID 164961185
CID 164952698
CID 164952698
cyclopropyl N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-2-oxo-1-[(1R)-7-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]carbamate
CID 155690842
2-methyl-N-[(1S)-2-[4-(3-methylimidazol-4-yl)anilino]-2-oxo-1-[6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazole-3-carboxamide
CID 155101784
(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen
CID 164997448
(2R)-2-[(7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 103894761
3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 117394175
7-bromo-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115058003
(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)carbamic acid
CID 118139241
(2S)-2-(5-bromo-2-oxo-1-pyridinyl)-N-cyclopentylpropanamide
CID 8891311
3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
CID 82540277
4-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 82541831

Frequently Asked Questions

What is the IUPAC name of CID 165036574?
The IUPAC name of CID 165036574 (CID 165036574) is not available.
What is the SMILES notation for CID 165036574?
The canonical SMILES for CID 165036574 is CC(C)n1cc(-c2ccc3c(c2)[C@H]([C@H](N[B]C=O)C(=O)O)CCC3)ccc1=O.O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(Br)cc21.
What is the InChIKey of CID 165036574?
The InChIKey is XYXMYVIMPVHHFO-OGAOENPCSA-N. The full InChI is InChI=1S/C21H24BN2O4.C13H14BBrNO3/c1-13(2)24-11-16(8-9-19(24)26)15-7-6-14-4-3-5-17(18(14)10-15)20(21(27)28)23-22-12-25;15-9-5-4-8-2-1-3-10(11(8)6-9)12(13(18)19)16-14-7-17/h6-13,17,20,23H,3-5H2,1-2H3,(H,27,28);4-7,10,12,16H,1-3H2,(H,18,19)/t17-,20+;10-,12+/m11/s1.
What are the key properties of CID 165036574?
CID 165036574 has a molecular weight of 702.22 g/mol, XLogP of 4.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165036574 is sourced from PubChem (CID 165036574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).