N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide

C22H27ClN4O — CID 11167049

IUPACN-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3C[C@@H]4C[C@H]3CN4)ccc12
InChIInChI=1S/C22H27ClN4O/c23-18-7-8-19-17(22(18)26-21(28)10-14-4-2-1-3-5-14)6-9-20(25-19)27-13-15-11-16(27)12-24-15/h6-9,14-16,24H,1-5,10-13H2,(H,26,28)/t15-,16-/m0/s1
InChIKeyCKAOBTYBKVOEIT-HOTGVXAUSA-N
MW398.94 g/mol
LogP4.35
Rot. Bonds4

About N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide

N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide (PubChem CID 11167049) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide
PubChem CID11167049
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC NameN-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3C[C@@H]4C[C@H]3CN4)ccc12
InChIInChI=1S/C22H27ClN4O/c23-18-7-8-19-17(22(18)26-21(28)10-14-4-2-1-3-5-14)6-9-20(25-19)27-13-15-11-16(27)12-24-15/h6-9,14-16,24H,1-5,10-13H2,(H,26,28)/t15-,16-/m0/s1
InChIKeyCKAOBTYBKVOEIT-HOTGVXAUSA-N
XLogP4.35
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide?
The IUPAC name of N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide (CID 11167049) is N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide?
The canonical SMILES for N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide is O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3C[C@@H]4C[C@H]3CN4)ccc12.
What is the InChIKey of N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide?
The InChIKey is CKAOBTYBKVOEIT-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-18-7-8-19-17(22(18)26-21(28)10-14-4-2-1-3-5-14)6-9-20(25-19)27-13-15-11-16(27)12-24-15/h6-9,14-16,24H,1-5,10-13H2,(H,26,28)/t15-,16-/m0/s1.
What are the key properties of N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide?
N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide has a molecular weight of 398.94 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 11167049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).