1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

C32H29N5O2S — CID 158660883

IUPAC1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)Cc1cccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)c1
InChIInChI=1S/C32H29N5O2S/c1-40(38,39)20-21-7-4-8-23(19-21)28-29(22-12-14-24(15-13-22)32(33)16-6-17-32)37-27-11-5-18-34-30(27)35-26-10-3-2-9-25(26)31(37)36-28/h2-5,7-15,18-19H,6,16-17,20,33H2,1H3,(H,34,35)
InChIKeyUWOILNDMUQWZEC-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.21
Rot. Bonds5

About 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 158660883) has the molecular formula C32H29N5O2S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
PubChem CID158660883
Molecular FormulaC32H29N5O2S
Molecular Weight547.68 g/mol
Exact Mass547.20
IUPAC Name1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)Cc1cccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)c1
InChIInChI=1S/C32H29N5O2S/c1-40(38,39)20-21-7-4-8-23(19-21)28-29(22-12-14-24(15-13-22)32(33)16-6-17-32)37-27-11-5-18-34-30(27)35-26-10-3-2-9-25(26)31(37)36-28/h2-5,7-15,18-19H,6,16-17,20,33H2,1H3,(H,34,35)
InChIKeyUWOILNDMUQWZEC-UHFFFAOYSA-N
XLogP6.21
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (CID 158660883) is 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is CS(=O)(=O)Cc1cccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)c1.
What is the InChIKey of 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is UWOILNDMUQWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2S/c1-40(38,39)20-21-7-4-8-23(19-21)28-29(22-12-14-24(15-13-22)32(33)16-6-17-32)37-27-11-5-18-34-30(27)35-26-10-3-2-9-25(26)31(37)36-28/h2-5,7-15,18-19H,6,16-17,20,33H2,1H3,(H,34,35).
What are the key properties of 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 547.68 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(methylsulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 158660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).