N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide

C21H22ClN3O2 — CID 71560068

IUPACN-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@H]2CCC[C@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIInChI=1S/C21H22ClN3O2/c1-14-5-2-9-18(24-14)19(26)25-17-8-4-10-21(12-17)13-23-20(27-21)15-6-3-7-16(22)11-15/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,25,26)/t17-,21+/m0/s1
InChIKeyJUFSRROJKRHALC-LAUBAEHRSA-N
MW383.88 g/mol
LogP3.93
Rot. Bonds3

About N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide

N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide (PubChem CID 71560068) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide
PubChem CID71560068
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)N[C@H]2CCC[C@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIInChI=1S/C21H22ClN3O2/c1-14-5-2-9-18(24-14)19(26)25-17-8-4-10-21(12-17)13-23-20(27-21)15-6-3-7-16(22)11-15/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,25,26)/t17-,21+/m0/s1
InChIKeyJUFSRROJKRHALC-LAUBAEHRSA-N
XLogP3.93
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide (CID 71560068) is N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)N[C@H]2CCC[C@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1.
What is the InChIKey of N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is JUFSRROJKRHALC-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-5-2-9-18(24-14)19(26)25-17-8-4-10-21(12-17)13-23-20(27-21)15-6-3-7-16(22)11-15/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,25,26)/t17-,21+/m0/s1.
What are the key properties of N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide?
N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-2-(3-chlorophenyl)-1-oxa-3-azaspiro[4.5]dec-2-en-7-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 71560068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).