3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one

C22H26Cl2N6O — CID 44596147

IUPAC3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H26Cl2N6O/c1-2-4-17-5-3-11-29(17)14-20-18(23)13-19(24)22(31)30(20)12-10-15-6-8-16(9-7-15)21-25-27-28-26-21/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,25,26,27,28)/t17-/m0/s1
InChIKeyHURGKQYSDLHNKN-KRWDZBQOSA-N
MW461.40 g/mol
LogP4.34
Rot. Bonds8

About 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one

3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one (PubChem CID 44596147) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one
PubChem CID44596147
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H26Cl2N6O/c1-2-4-17-5-3-11-29(17)14-20-18(23)13-19(24)22(31)30(20)12-10-15-6-8-16(9-7-15)21-25-27-28-26-21/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,25,26,27,28)/t17-/m0/s1
InChIKeyHURGKQYSDLHNKN-KRWDZBQOSA-N
XLogP4.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one?
The IUPAC name of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one (CID 44596147) is 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one.
What is the SMILES notation for 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one?
The canonical SMILES for 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one is CCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one?
The InChIKey is HURGKQYSDLHNKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c1-2-4-17-5-3-11-29(17)14-20-18(23)13-19(24)22(31)30(20)12-10-15-6-8-16(9-7-15)21-25-27-28-26-21/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,25,26,27,28)/t17-/m0/s1.
What are the key properties of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one?
3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one has a molecular weight of 461.40 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyridin-2-one is sourced from PubChem (CID 44596147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).