(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide

C24H23ClN4O2 — CID 162660904

IUPAC(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIInChI=1S/C24H23ClN4O2/c25-19-6-8-21(9-7-19)31-22-5-1-3-17(11-22)13-28-14-18-15-29(23(18)16-28)24(30)27-20-4-2-10-26-12-20/h1-12,18,23H,13-16H2,(H,27,30)/t18-,23-/m0/s1
InChIKeyBZOXHRVAAABDPK-MBSDFSHPSA-N
MW434.93 g/mol
LogP4.88
Rot. Bonds5

About (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide

(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide (PubChem CID 162660904) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
PubChem CID162660904
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIInChI=1S/C24H23ClN4O2/c25-19-6-8-21(9-7-19)31-22-5-1-3-17(11-22)13-28-14-18-15-29(23(18)16-28)24(30)27-20-4-2-10-26-12-20/h1-12,18,23H,13-16H2,(H,27,30)/t18-,23-/m0/s1
InChIKeyBZOXHRVAAABDPK-MBSDFSHPSA-N
XLogP4.88
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 127043919
(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 162657115
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide
CID 169416036
(3aS,4R,7aS)-6-[(3-methoxyphenyl)methyl]-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875444
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 131691918
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135384839
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 131685837

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
The IUPAC name of (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide (CID 162660904) is (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide.
What is the SMILES notation for (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
The canonical SMILES for (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide is O=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21.
What is the InChIKey of (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
The InChIKey is BZOXHRVAAABDPK-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c25-19-6-8-21(9-7-19)31-22-5-1-3-17(11-22)13-28-14-18-15-29(23(18)16-28)24(30)27-20-4-2-10-26-12-20/h1-12,18,23H,13-16H2,(H,27,30)/t18-,23-/m0/s1.
What are the key properties of (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide?
(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide is sourced from PubChem (CID 162660904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).