[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C27H28ClN5O2S — CID 168814261

About [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 168814261) has the molecular formula C27H28ClN5O2S and a molecular weight of 522.07 g/mol. Its IUPAC name is [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
• PubChem CID: 168814261
• Molecular Formula: C27H28ClN5O2S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.17
• IUPAC Name: [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N1C[C@@H](C)O[C@@H](C)C1)C3
• InChI: InChI=1S/C27H28ClN5O2S/c1-14-12-32(13-15(2)35-14)24(34)17-10-19-21(11-17)36-25-22(19)23(18-6-4-5-7-20(18)28)29-27(8-9-27)26-31-30-16(3)33(25)26/h4-7,14-15,17H,8-13H2,1-3H3/t14-,15+,17-/m0/s1
• InChIKey: KAVUTBMXZQPBCW-UXLLHSPISA-N
• XLogP: 4.48
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The IUPAC name of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 168814261) is [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

What is the SMILES notation for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The canonical SMILES for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N1C[C@@H](C)O[C@@H](C)C1)C3.

What is the InChIKey of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The InChIKey is KAVUTBMXZQPBCW-UXLLHSPISA-N. The full InChI is InChI=1S/C27H28ClN5O2S/c1-14-12-32(13-15(2)35-14)24(34)17-10-19-21(11-17)36-25-22(19)23(18-6-4-5-7-20(18)28)29-27(8-9-27)26-31-30-16(3)33(25)26/h4-7,14-15,17H,8-13H2,1-3H3/t14-,15+,17-/m0/s1.

What are the key properties of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 522.07 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 168814261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).