1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C22H28N2O — CID 18396809

IUPAC1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3cccn3C)cc1)N2C
InChIInChI=1S/C22H28N2O/c1-4-21(25)22-18(14-17-11-12-20(22)24(17)3)15-7-9-16(10-8-15)19-6-5-13-23(19)2/h5-10,13,17-18,20,22H,4,11-12,14H2,1-3H3/t17?,18-,20?,22+/m1/s1
InChIKeyPPSKMMKYNQQSQO-HYIZYFCHSA-N
MW336.48 g/mol
LogP4.24
Rot. Bonds4

About 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 18396809) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID18396809
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3cccn3C)cc1)N2C
InChIInChI=1S/C22H28N2O/c1-4-21(25)22-18(14-17-11-12-20(22)24(17)3)15-7-9-16(10-8-15)19-6-5-13-23(19)2/h5-10,13,17-18,20,22H,4,11-12,14H2,1-3H3/t17?,18-,20?,22+/m1/s1
InChIKeyPPSKMMKYNQQSQO-HYIZYFCHSA-N
XLogP4.24
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10404601
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842
1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 11777982
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10782036
(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
CID 101167095
(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919535
1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 24895816
1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 67843567
(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456
(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18656995

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 18396809) is 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3cccn3C)cc1)N2C.
What is the InChIKey of 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is PPSKMMKYNQQSQO-HYIZYFCHSA-N. The full InChI is InChI=1S/C22H28N2O/c1-4-21(25)22-18(14-17-11-12-20(22)24(17)3)15-7-9-16(10-8-15)19-6-5-13-23(19)2/h5-10,13,17-18,20,22H,4,11-12,14H2,1-3H3/t17?,18-,20?,22+/m1/s1.
What are the key properties of 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 18396809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).