N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C32H37N7O3S — CID 122694842

IUPACN-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(N[C@@H](C)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N7O3S/c1-19(21-10-11-21)35-32-27-28-25(16-24(17-33-28)29-20(2)36-37-38(29)3)39(31(27)26(18-34-32)43(4,40)41)30(22-8-6-5-7-9-22)23-12-14-42-15-13-23/h5-9,16-19,21,23,30H,10-15H2,1-4H3,(H,34,35)/t19-,30+/m0/s1
InChIKeyITWKJRUCTJHCAJ-WWOZWPLTSA-N
MW599.76 g/mol
LogP5.32
Rot. Bonds8

About N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 122694842) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID122694842
Molecular FormulaC32H37N7O3S
Molecular Weight599.76 g/mol
Exact Mass599.27
IUPAC NameN-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(N[C@@H](C)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N7O3S/c1-19(21-10-11-21)35-32-27-28-25(16-24(17-33-28)29-20(2)36-37-38(29)3)39(31(27)26(18-34-32)43(4,40)41)30(22-8-6-5-7-9-22)23-12-14-42-15-13-23/h5-9,16-19,21,23,30H,10-15H2,1-4H3,(H,34,35)/t19-,30+/m0/s1
InChIKeyITWKJRUCTJHCAJ-WWOZWPLTSA-N
XLogP5.32
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 122694842) is N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(N[C@@H](C)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is ITWKJRUCTJHCAJ-WWOZWPLTSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-19(21-10-11-21)35-32-27-28-25(16-24(17-33-28)29-20(2)36-37-38(29)3)39(31(27)26(18-34-32)43(4,40)41)30(22-8-6-5-7-9-22)23-12-14-42-15-13-23/h5-9,16-19,21,23,30H,10-15H2,1-4H3,(H,34,35)/t19-,30+/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 599.76 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 122694842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).