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

C29H41N5O2 — CID 50992640

IUPACN-[(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
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(=O)C(C)C)CC3)C2)c1ccccc1
InChIInChI=1S/C29H41N5O2/c1-19(2)29(36)32-14-12-27-28(18-32)34(20(3)30-27)25-16-23-10-11-24(17-25)33(23)15-13-26(31-21(4)35)22-8-6-5-7-9-22/h5-9,19,23-26H,10-18H2,1-4H3,(H,31,35)/t23-,24+,25?,26-/m0/s1
InChIKeyMHXFHNQOZPIPDS-HLMSNRGBSA-N
MW491.68 g/mol
LogP4.17
Rot. Bonds7

About 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

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 (PubChem CID 50992640) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID50992640
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(=O)C(C)C)CC3)C2)c1ccccc1
InChIInChI=1S/C29H41N5O2/c1-19(2)29(36)32-14-12-27-28(18-32)34(20(3)30-27)25-16-23-10-11-24(17-25)33(23)15-13-26(31-21(4)35)22-8-6-5-7-9-22/h5-9,19,23-26H,10-18H2,1-4H3,(H,31,35)/t23-,24+,25?,26-/m0/s1
InChIKeyMHXFHNQOZPIPDS-HLMSNRGBSA-N
XLogP4.17
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CN(C(=O)C(C)C)CC3)C2)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MHXFHNQOZPIPDS-HLMSNRGBSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-19(2)29(36)32-14-12-27-28(18-32)34(20(3)30-27)25-16-23-10-11-24(17-25)33(23)15-13-26(31-21(4)35)22-8-6-5-7-9-22/h5-9,19,23-26H,10-18H2,1-4H3,(H,31,35)/t23-,24+,25?,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.68 g/mol, XLogP of 4.17, 7 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-[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 is sourced from PubChem (CID 50992640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).