N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide

C30H39N5O — CID 71590612

IUPACN-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N5O/c1-21(2)29-33-32-22(3)35(29)28-18-26-14-15-27(19-28)34(26)17-16-25(23-10-6-4-7-11-23)20-31-30(36)24-12-8-5-9-13-24/h4-13,21,25-28H,14-20H2,1-3H3,(H,31,36)/t25?,26-,27+,28?
InChIKeyXHZMQKPEDXOUEJ-NTVYLZKJSA-N
MW485.68 g/mol
LogP5.48
Rot. Bonds9

About N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide

N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide (PubChem CID 71590612) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide.

Molecular Properties

Compound NameN-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide
PubChem CID71590612
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC NameN-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N5O/c1-21(2)29-33-32-22(3)35(29)28-18-26-14-15-27(19-28)34(26)17-16-25(23-10-6-4-7-11-23)20-31-30(36)24-12-8-5-9-13-24/h4-13,21,25-28H,14-20H2,1-3H3,(H,31,36)/t25?,26-,27+,28?
InChIKeyXHZMQKPEDXOUEJ-NTVYLZKJSA-N
XLogP5.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide with MolForge

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Related Compounds

(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
CID 122668161
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;phosphoric acid
CID 56925094
2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58275905
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]undec-10-ynamide
CID 176954285
3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 71089222
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide
CID 145087448
4,4-difluoro-N-[1-phenyl-3-[3-[3-propan-2-yl-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 25256536
tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
CID 20609979
3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen
CID 143350068
1,3,3,5,5-pentadeuterio-4,4-difluoro-N-[1-phenyl-3-[3-[3-propan-2-yl-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 58275923
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
CID 126585471

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide?
The IUPAC name of N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide (CID 71590612) is N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide.
What is the SMILES notation for N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide?
The canonical SMILES for N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide?
The InChIKey is XHZMQKPEDXOUEJ-NTVYLZKJSA-N. The full InChI is InChI=1S/C30H39N5O/c1-21(2)29-33-32-22(3)35(29)28-18-26-14-15-27(19-28)34(26)17-16-25(23-10-6-4-7-11-23)20-31-30(36)24-12-8-5-9-13-24/h4-13,21,25-28H,14-20H2,1-3H3,(H,31,36)/t25?,26-,27+,28?.
What are the key properties of N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide?
N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide has a molecular weight of 485.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide is sourced from PubChem (CID 71590612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).