2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C30H42ClN3O5S — CID 59389145

IUPAC2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIInChI=1S/C30H42ClN3O5S/c31-21-6-10-25(11-7-21)40(37,38)34-26(20-4-5-20)18-39-19-27(34)30(12-13-30)28(35)29(36)33-22-8-9-23(33)17-24(16-22)32-14-2-1-3-15-32/h6-7,10-11,20,22-24,26-28,35H,1-5,8-9,12-19H2/t22?,23?,24?,26-,27+,28?/m0/s1
InChIKeyVXLQOPSKLUJRGC-HRANSIPMSA-N
MW592.20 g/mol
LogP3.66
Rot. Bonds7

About 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 59389145) has the molecular formula C30H42ClN3O5S and a molecular weight of 592.20 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID59389145
Molecular FormulaC30H42ClN3O5S
Molecular Weight592.20 g/mol
Exact Mass591.25
IUPAC Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIInChI=1S/C30H42ClN3O5S/c31-21-6-10-25(11-7-21)40(37,38)34-26(20-4-5-20)18-39-19-27(34)30(12-13-30)28(35)29(36)33-22-8-9-23(33)17-24(16-22)32-14-2-1-3-15-32/h6-7,10-11,20,22-24,26-28,35H,1-5,8-9,12-19H2/t22?,23?,24?,26-,27+,28?/m0/s1
InChIKeyVXLQOPSKLUJRGC-HRANSIPMSA-N
XLogP3.66
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 59389145) is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is O=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2.
What is the InChIKey of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is VXLQOPSKLUJRGC-HRANSIPMSA-N. The full InChI is InChI=1S/C30H42ClN3O5S/c31-21-6-10-25(11-7-21)40(37,38)34-26(20-4-5-20)18-39-19-27(34)30(12-13-30)28(35)29(36)33-22-8-9-23(33)17-24(16-22)32-14-2-1-3-15-32/h6-7,10-11,20,22-24,26-28,35H,1-5,8-9,12-19H2/t22?,23?,24?,26-,27+,28?/m0/s1.
What are the key properties of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 592.20 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxy-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 59389145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).