N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide

C22H26ClN3O3 — CID 124780271

IUPACN-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CC[C@]2(COCCN(Cc3ccccc3Cl)C2)O1)c1cccnc1
InChIInChI=1S/C22H26ClN3O3/c23-20-6-2-1-4-18(20)14-26-10-11-28-16-22(15-26)8-7-19(29-22)13-25-21(27)17-5-3-9-24-12-17/h1-6,9,12,19H,7-8,10-11,13-16H2,(H,25,27)/t19-,22-/m0/s1
InChIKeyGMNIBKDZYROALL-UGKGYDQZSA-N
MW415.92 g/mol
LogP2.91
Rot. Bonds5

About N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide

N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 124780271) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
PubChem CID124780271
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CC[C@]2(COCCN(Cc3ccccc3Cl)C2)O1)c1cccnc1
InChIInChI=1S/C22H26ClN3O3/c23-20-6-2-1-4-18(20)14-26-10-11-28-16-22(15-26)8-7-19(29-22)13-25-21(27)17-5-3-9-24-12-17/h1-6,9,12,19H,7-8,10-11,13-16H2,(H,25,27)/t19-,22-/m0/s1
InChIKeyGMNIBKDZYROALL-UGKGYDQZSA-N
XLogP2.91
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
CID 131669555
N-[[(5S,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-3-carboxamide
CID 124803680
N-[[(2S,5S)-7-(2-methoxyethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrazine-2-carboxamide
CID 124798184
N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
CID 124895157
2-phenyl-N-[[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45170967
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910
N-[[(2S,5R)-7-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133135819
4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 26278296
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 111520282
N-[[(2S,5R)-7-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133142868

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide (CID 124780271) is N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide is O=C(NC[C@@H]1CC[C@]2(COCCN(Cc3ccccc3Cl)C2)O1)c1cccnc1.
What is the InChIKey of N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is GMNIBKDZYROALL-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c23-20-6-2-1-4-18(20)14-26-10-11-28-16-22(15-26)8-7-19(29-22)13-25-21(27)17-5-3-9-24-12-17/h1-6,9,12,19H,7-8,10-11,13-16H2,(H,25,27)/t19-,22-/m0/s1.
What are the key properties of N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide?
N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 124780271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).