methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate

C27H36FN5O3 — CID 50993593

IUPACmethyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate
SMILESCOC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1cccc(F)c1
InChIInChI=1S/C27H36FN5O3/c1-17-29-25-9-11-31(18(2)34)16-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-10-24(30-27(35)36-3)19-5-4-6-20(28)13-19/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,35)/t21-,22+,23?,24-/m0/s1
InChIKeyRAROXORHFWXNDX-UZLDWMDBSA-N
MW497.62 g/mol
LogP3.89
Rot. Bonds6

About methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate

methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate (PubChem CID 50993593) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate
PubChem CID50993593
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Namemethyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate
SMILESCOC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1cccc(F)c1
InChIInChI=1S/C27H36FN5O3/c1-17-29-25-9-11-31(18(2)34)16-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-10-24(30-27(35)36-3)19-5-4-6-20(28)13-19/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,35)/t21-,22+,23?,24-/m0/s1
InChIKeyRAROXORHFWXNDX-UZLDWMDBSA-N
XLogP3.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate with MolForge

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Related Compounds

PF-232798
CID 53316710
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 11785237
methyl 3-[(1S,5R)-8-[(3S)-3-(3-fluorophenyl)-3-(methoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 50992494
Hxn2mdn72Y
CID 50992499
N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 50992577
N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 50992639
N-[(1S)-3-[(1S,5R)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 50992640
methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 50992641
N-[(1S)-3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
CID 50992720
N-[(1S)-3-[(1R,5S)-3-(5-butanoyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
CID 50992721
N-[(1S)-3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
CID 50992722
methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 50993591

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate?
The IUPAC name of methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate (CID 50993593) is methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate?
The canonical SMILES for methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate is COC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1cccc(F)c1.
What is the InChIKey of methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate?
The InChIKey is RAROXORHFWXNDX-UZLDWMDBSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-17-29-25-9-11-31(18(2)34)16-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-10-24(30-27(35)36-3)19-5-4-6-20(28)13-19/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,35)/t21-,22+,23?,24-/m0/s1.
What are the key properties of methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate?
methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamate is sourced from PubChem (CID 50993593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).