(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide

C19H30N4O3S — CID 146039750

IUPAC(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide
SMILESCCN(C)S(=O)(=O)N1[C@@H]2CC[C@H]1CC1(C2)CN(Cc2ccncc2)CCO1
InChIInChI=1S/C19H30N4O3S/c1-3-21(2)27(24,25)23-17-4-5-18(23)13-19(12-17)15-22(10-11-26-19)14-16-6-8-20-9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18+,19?
InChIKeyXYVSXQHAJCOKQW-DFNIBXOVSA-N
MW394.54 g/mol
LogP1.48
Rot. Bonds5

About (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide

(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide (PubChem CID 146039750) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide.

Molecular Properties

Compound Name(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide
PubChem CID146039750
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide
SMILESCCN(C)S(=O)(=O)N1[C@@H]2CC[C@H]1CC1(C2)CN(Cc2ccncc2)CCO1
InChIInChI=1S/C19H30N4O3S/c1-3-21(2)27(24,25)23-17-4-5-18(23)13-19(12-17)15-22(10-11-26-19)14-16-6-8-20-9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18+,19?
InChIKeyXYVSXQHAJCOKQW-DFNIBXOVSA-N
XLogP1.48
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide with MolForge

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Related Compounds

1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
2,2-ditert-butyl-4-(pyridin-4-ylmethyl)morpholine
CID 138743398
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
N-(1,1-dioxothietan-3-yl)-9-(pyridin-4-ylmethyl)-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131682731
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399465
N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide
CID 124895675
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
(2R)-N,N-dimethyl-4-(pyridin-4-ylmethyl)-2-[(3-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92605794
N-[(5R,9R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 97476036
[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate
CID 95970365

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide?
The IUPAC name of (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide (CID 146039750) is (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide.
What is the SMILES notation for (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide?
The canonical SMILES for (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide is CCN(C)S(=O)(=O)N1[C@@H]2CC[C@H]1CC1(C2)CN(Cc2ccncc2)CCO1.
What is the InChIKey of (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide?
The InChIKey is XYVSXQHAJCOKQW-DFNIBXOVSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-3-21(2)27(24,25)23-17-4-5-18(23)13-19(12-17)15-22(10-11-26-19)14-16-6-8-20-9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18+,19?.
What are the key properties of (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide?
(1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide has a molecular weight of 394.54 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-ethyl-N-methyl-4'-(pyridin-4-ylmethyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-sulfonamide is sourced from PubChem (CID 146039750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).