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

C26H34ClN3O5S — CID 59389234

IUPAC1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone
SMILESCC(=O)N1C2CCC1CN(C(=O)CC1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C26H34ClN3O5S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)12-26(10-11-26)24-16-35-15-23(18-2-3-18)30(24)36(33,34)22-8-4-19(27)5-9-22/h4-5,8-9,18,20-21,23-24H,2-3,6-7,10-16H2,1H3/t20?,21?,23-,24+/m0/s1
InChIKeyRDEIVTBXCYQJJZ-BRLSKQCNSA-N
MW536.09 g/mol
LogP2.90
Rot. Bonds6

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

1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone (PubChem CID 59389234) has the molecular formula C26H34ClN3O5S and a molecular weight of 536.09 g/mol. Its IUPAC name is 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone
PubChem CID59389234
Molecular FormulaC26H34ClN3O5S
Molecular Weight536.09 g/mol
Exact Mass535.19
IUPAC Name1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone
SMILESCC(=O)N1C2CCC1CN(C(=O)CC1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C26H34ClN3O5S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)12-26(10-11-26)24-16-35-15-23(18-2-3-18)30(24)36(33,34)22-8-4-19(27)5-9-22/h4-5,8-9,18,20-21,23-24H,2-3,6-7,10-16H2,1H3/t20?,21?,23-,24+/m0/s1
InChIKeyRDEIVTBXCYQJJZ-BRLSKQCNSA-N
XLogP2.90
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.09
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone?
The IUPAC name of 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone (CID 59389234) is 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone.
What is the SMILES notation for 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone?
The canonical SMILES for 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone is CC(=O)N1C2CCC1CN(C(=O)CC1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2.
What is the InChIKey of 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone?
The InChIKey is RDEIVTBXCYQJJZ-BRLSKQCNSA-N. The full InChI is InChI=1S/C26H34ClN3O5S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)12-26(10-11-26)24-16-35-15-23(18-2-3-18)30(24)36(33,34)22-8-4-19(27)5-9-22/h4-5,8-9,18,20-21,23-24H,2-3,6-7,10-16H2,1H3/t20?,21?,23-,24+/m0/s1.
What are the key properties of 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone?
1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone has a molecular weight of 536.09 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]ethanone is sourced from PubChem (CID 59389234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).