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

C27H37N5O2 — CID 50992577

IUPACN-[(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
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1ccccc1
InChIInChI=1S/C27H37N5O2/c1-18-28-26-11-13-30(20(3)34)17-27(26)32(18)24-15-22-9-10-23(16-24)31(22)14-12-25(29-19(2)33)21-7-5-4-6-8-21/h4-8,22-25H,9-17H2,1-3H3,(H,29,33)/t22-,23+,24?,25-/m0/s1
InChIKeyCSMZTWRPPFTJSM-NPZNXQLHSA-N
MW463.63 g/mol
LogP3.53
Rot. Bonds6

About 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

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 (PubChem CID 50992577) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID50992577
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1ccccc1
InChIInChI=1S/C27H37N5O2/c1-18-28-26-11-13-30(20(3)34)17-27(26)32(18)24-15-22-9-10-23(16-24)31(22)14-12-25(29-19(2)33)21-7-5-4-6-8-21/h4-8,22-25H,9-17H2,1-3H3,(H,29,33)/t22-,23+,24?,25-/m0/s1
InChIKeyCSMZTWRPPFTJSM-NPZNXQLHSA-N
XLogP3.53
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
PF-232798
CID 53316710
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
N-[(1S)-3-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 11503459
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
N-[4-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50942803
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CSMZTWRPPFTJSM-NPZNXQLHSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-18-28-26-11-13-30(20(3)34)17-27(26)32(18)24-15-22-9-10-23(16-24)31(22)14-12-25(29-19(2)33)21-7-5-4-6-8-21/h4-8,22-25H,9-17H2,1-3H3,(H,29,33)/t22-,23+,24?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.63 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50992577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).