N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide

C27H27NO3 — CID 67780844

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide
SMILESO=C(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H27NO3/c29-21-11-7-18(8-12-21)26(19-9-13-22(30)14-10-19)23-3-1-2-4-24(23)27(31)28-25-16-17-5-6-20(25)15-17/h1-4,7-14,17,20,25-26,29-30H,5-6,15-16H2,(H,28,31)/t17-,20+,25+/m1/s1
InChIKeyKHGOPNJUZDEBBV-AUBMYDRESA-N
MW413.52 g/mol
LogP5.20
Rot. Bonds5

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide (PubChem CID 67780844) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide
PubChem CID67780844
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide
SMILESO=C(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H27NO3/c29-21-11-7-18(8-12-21)26(19-9-13-22(30)14-10-19)23-3-1-2-4-24(23)27(31)28-25-16-17-5-6-20(25)15-17/h1-4,7-14,17,20,25-26,29-30H,5-6,15-16H2,(H,28,31)/t17-,20+,25+/m1/s1
InChIKeyKHGOPNJUZDEBBV-AUBMYDRESA-N
XLogP5.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-iodobenzamide
CID 23306993
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
2-amino-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71624225
2-[bis(4-hydroxyphenyl)methyl]-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 19938162
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-methylbenzamide
CID 82829980
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
N-(2-bicyclo[2.2.1]heptanyl)-2-fluoro-3-methylbenzamide
CID 80710467
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-phenylacetamide
CID 129445975
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 7349405
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 11899053

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide (CID 67780844) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide is O=C(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide?
The InChIKey is KHGOPNJUZDEBBV-AUBMYDRESA-N. The full InChI is InChI=1S/C27H27NO3/c29-21-11-7-18(8-12-21)26(19-9-13-22(30)14-10-19)23-3-1-2-4-24(23)27(31)28-25-16-17-5-6-20(25)15-17/h1-4,7-14,17,20,25-26,29-30H,5-6,15-16H2,(H,28,31)/t17-,20+,25+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide has a molecular weight of 413.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[bis(4-hydroxyphenyl)methyl]benzamide is sourced from PubChem (CID 67780844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).