3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane

C29H35N5O2S — CID 157137389

IUPAC3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESCn1cc(S(=O)(=O)CC2CN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CC5CC5C3)CC4)C2)nn1
InChIInChI=1S/C29H35N5O2S/c1-32-18-29(30-31-32)37(35,36)19-21-14-33(15-21)25-9-7-22-8-10-28(34-16-23-12-24(23)17-34)27(26(22)13-25)11-20-5-3-2-4-6-20/h2-7,9,13,18,21,23-24,27-28H,8,10-12,14-17,19H2,1H3/t23?,24?,27-,28+/m1/s1
InChIKeyAJTXJOJBSMCBFU-KXOSSASBSA-N
MW517.70 g/mol
LogP3.32
Rot. Bonds7

About 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane

3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 157137389) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID157137389
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC Name3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESCn1cc(S(=O)(=O)CC2CN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CC5CC5C3)CC4)C2)nn1
InChIInChI=1S/C29H35N5O2S/c1-32-18-29(30-31-32)37(35,36)19-21-14-33(15-21)25-9-7-22-8-10-28(34-16-23-12-24(23)17-34)27(26(22)13-25)11-20-5-3-2-4-6-20/h2-7,9,13,18,21,23-24,27-28H,8,10-12,14-17,19H2,1H3/t23?,24?,27-,28+/m1/s1
InChIKeyAJTXJOJBSMCBFU-KXOSSASBSA-N
XLogP3.32
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane (CID 157137389) is 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane is Cn1cc(S(=O)(=O)CC2CN(c3ccc4c(c3)[C@@H](Cc3ccccc3)[C@@H](N3CC5CC5C3)CC4)C2)nn1.
What is the InChIKey of 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is AJTXJOJBSMCBFU-KXOSSASBSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-32-18-29(30-31-32)37(35,36)19-21-14-33(15-21)25-9-7-22-8-10-28(34-16-23-12-24(23)17-34)27(26(22)13-25)11-20-5-3-2-4-6-20/h2-7,9,13,18,21,23-24,27-28H,8,10-12,14-17,19H2,1H3/t23?,24?,27-,28+/m1/s1.
What are the key properties of 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane?
3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 517.70 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-benzyl-7-[3-[(1-methyltriazol-4-yl)sulfonylmethyl]azetidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157137389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).