3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone

C29H35N3O4S — CID 75989180

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC3CC3C2)CC1
InChIInChI=1S/C29H35N3O4S/c33-28(31-18-24-17-25(24)19-31)22-13-15-30(16-14-22)29(34)23-11-12-27(21-7-3-1-4-8-21)32(20-23)37(35,36)26-9-5-2-6-10-26/h1-10,22-25,27H,11-20H2
InChIKeyBRVXPMHDGCDUHS-UHFFFAOYSA-N
MW521.68 g/mol
LogP3.55
Rot. Bonds5

About 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 75989180) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
PubChem CID75989180
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC3CC3C2)CC1
InChIInChI=1S/C29H35N3O4S/c33-28(31-18-24-17-25(24)19-31)22-13-15-30(16-14-22)29(34)23-11-12-27(21-7-3-1-4-8-21)32(20-23)37(35,36)26-9-5-2-6-10-26/h1-10,22-25,27H,11-20H2
InChIKeyBRVXPMHDGCDUHS-UHFFFAOYSA-N
XLogP3.55
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone (CID 75989180) is 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone is O=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC3CC3C2)CC1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is BRVXPMHDGCDUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c33-28(31-18-24-17-25(24)19-31)22-13-15-30(16-14-22)29(34)23-11-12-27(21-7-3-1-4-8-21)32(20-23)37(35,36)26-9-5-2-6-10-26/h1-10,22-25,27H,11-20H2.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 521.68 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 75989180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).