tert-butyl 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]carbamate

C27H41N5O2 — CID 20609980

IUPACtert-butyl 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]carbamate
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H41N5O2/c1-18(2)25-30-29-19(3)32(25)23-16-21-12-13-22(17-23)31(21)15-14-24(20-10-8-7-9-11-20)28-26(33)34-27(4,5)6/h7-11,18,21-24H,12-17H2,1-6H3,(H,28,33)
InChIKeyRFEKTEIXVDWMKV-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl 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]carbamate

tert-butyl 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]carbamate (PubChem CID 20609980) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is tert-butyl 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]carbamate.

Molecular Properties

Compound Nametert-butyl 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]carbamate
PubChem CID20609980
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Nametert-butyl 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]carbamate
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H41N5O2/c1-18(2)25-30-29-19(3)32(25)23-16-21-12-13-22(17-23)31(21)15-14-24(20-10-8-7-9-11-20)28-26(33)34-27(4,5)6/h7-11,18,21-24H,12-17H2,1-6H3,(H,28,33)
InChIKeyRFEKTEIXVDWMKV-UHFFFAOYSA-N
XLogP5.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 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]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]phenyl]carbamate
CID 90666579
2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
CID 176954503
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
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
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
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-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 59075572
(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
tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate
CID 143350129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]carbamate?
The IUPAC name of tert-butyl 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]carbamate (CID 20609980) is tert-butyl 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]carbamate.
What is the SMILES notation for tert-butyl 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]carbamate?
The canonical SMILES for tert-butyl 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]carbamate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 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]carbamate?
The InChIKey is RFEKTEIXVDWMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-18(2)25-30-29-19(3)32(25)23-16-21-12-13-22(17-23)31(21)15-14-24(20-10-8-7-9-11-20)28-26(33)34-27(4,5)6/h7-11,18,21-24H,12-17H2,1-6H3,(H,28,33).
What are the key properties of tert-butyl 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]carbamate?
tert-butyl 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]carbamate has a molecular weight of 467.66 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]carbamate is sourced from PubChem (CID 20609980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).