(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine

C25H32N4O4S — CID 155388388

IUPAC(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(C)cc3n2)n1
InChIInChI=1S/C25H32N4O4S/c1-4-19-16-33-12-9-29(19)24-15-18(25(34(3,30)31)7-10-32-11-8-25)14-23(28-24)21-6-5-20-22(27-21)13-17(2)26-20/h5-6,13-15,19,26H,4,7-12,16H2,1-3H3/t19-/m0/s1
InChIKeyXPVXUPDADHSSOO-IBGZPJMESA-N
MW484.62 g/mol
LogP3.60
Rot. Bonds5

About (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine

(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine (PubChem CID 155388388) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine
PubChem CID155388388
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(C)cc3n2)n1
InChIInChI=1S/C25H32N4O4S/c1-4-19-16-33-12-9-29(19)24-15-18(25(34(3,30)31)7-10-32-11-8-25)14-23(28-24)21-6-5-20-22(27-21)13-17(2)26-20/h5-6,13-15,19,26H,4,7-12,16H2,1-3H3/t19-/m0/s1
InChIKeyXPVXUPDADHSSOO-IBGZPJMESA-N
XLogP3.60
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine with MolForge

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Related Compounds

3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
CID 155388377
[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
CID 138688378
4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 142605100
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688215
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-ethylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688216
tert-butyl 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]-4-methylsulfonylpiperidine-1-carboxylate
CID 142605132
(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 142605112
5-ethyl-4-[4-(4-methylsulfonyloxan-4-yl)-6-[2-[tri(propan-2-yl)silyloxymethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
CID 175213314
sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
CID 175050986
N-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 172710996
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine?
The IUPAC name of (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine (CID 155388388) is (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine?
The canonical SMILES for (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine is CC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(C)cc3n2)n1.
What is the InChIKey of (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine?
The InChIKey is XPVXUPDADHSSOO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-4-19-16-33-12-9-29(19)24-15-18(25(34(3,30)31)7-10-32-11-8-25)14-23(28-24)21-6-5-20-22(27-21)13-17(2)26-20/h5-6,13-15,19,26H,4,7-12,16H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine?
(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine has a molecular weight of 484.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 155388388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).