4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide

C29H33N3O2 — CID 12000921

IUPAC4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide
SMILESCN1[C@@]2(C)CC[C@]1(C)CC(Oc1cccc(CNC(=O)c3ccc(-c4ccncc4)cc3)c1)C2
InChIInChI=1S/C29H33N3O2/c1-28-13-14-29(2,32(28)3)19-26(18-28)34-25-6-4-5-21(17-25)20-31-27(33)24-9-7-22(8-10-24)23-11-15-30-16-12-23/h4-12,15-17,26H,13-14,18-20H2,1-3H3,(H,31,33)/t26?,28-,29+
InChIKeyIGXHUEWDVVCGCQ-CSDGHANUSA-N
MW455.60 g/mol
LogP5.46
Rot. Bonds6

About 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide

4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide (PubChem CID 12000921) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide
PubChem CID12000921
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide
SMILESCN1[C@@]2(C)CC[C@]1(C)CC(Oc1cccc(CNC(=O)c3ccc(-c4ccncc4)cc3)c1)C2
InChIInChI=1S/C29H33N3O2/c1-28-13-14-29(2,32(28)3)19-26(18-28)34-25-6-4-5-21(17-25)20-31-27(33)24-9-7-22(8-10-24)23-11-15-30-16-12-23/h4-12,15-17,26H,13-14,18-20H2,1-3H3,(H,31,33)/t26?,28-,29+
InChIKeyIGXHUEWDVVCGCQ-CSDGHANUSA-N
XLogP5.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide with MolForge

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Related Compounds

N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 142337904
N-[(4-methoxyphenyl)methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 170951274
ethyl 3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzoate;methanol
CID 142337828
N-[[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methyl]-4-phenoxybenzamide;hydrochloride
CID 73155028
6-(4-methoxyphenyl)-N-[[3-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]pyridine-3-carboxamide
CID 23728803
5-(4-methylphenyl)-N-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyridine-2-carboxamide
CID 143500950
4-(4-methylphenyl)-N-[(3-pyridin-2-yloxyphenyl)methyl]benzamide
CID 121142482
N-[(3-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-benzoxazole-6-carboxamide
CID 134799606
N-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylbenzamide
CID 59673307
4-(furan-2-yl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 71690167
N-[[3-[[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]-6-phenoxypyridine-3-carboxamide
CID 143500933
N-[(3-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 47292120

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide?
The IUPAC name of 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide (CID 12000921) is 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide.
What is the SMILES notation for 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide?
The canonical SMILES for 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide is CN1[C@@]2(C)CC[C@]1(C)CC(Oc1cccc(CNC(=O)c3ccc(-c4ccncc4)cc3)c1)C2.
What is the InChIKey of 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide?
The InChIKey is IGXHUEWDVVCGCQ-CSDGHANUSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-28-13-14-29(2,32(28)3)19-26(18-28)34-25-6-4-5-21(17-25)20-31-27(33)24-9-7-22(8-10-24)23-11-15-30-16-12-23/h4-12,15-17,26H,13-14,18-20H2,1-3H3,(H,31,33)/t26?,28-,29+.
What are the key properties of 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide?
4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide has a molecular weight of 455.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide is sourced from PubChem (CID 12000921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).