(7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C35H41N9OS — CID 178104730

About (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178104730) has the molecular formula C35H41N9OS and a molecular weight of 635.84 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178104730
• Molecular Formula: C35H41N9OS
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.32
• IUPAC Name: (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C=C1c2nn([C@@H](C)[C@@H]3CCCN3C)c3nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc(c23)N2C[C@@H](C)CC[C@H]12
• InChI: InChI=1S/C35H41N9OS/c1-18-11-12-23-19(2)28-26-33(43(23)17-18)38-32(39-34(26)44(40-28)20(3)24-9-7-15-42(24)4)29-21-8-5-13-35(30(21)45-41-29)14-6-10-25-27(35)22(16-36)31(37)46-25/h18,20,23-24H,2,5-15,17,37H2,1,3-4H3/t18-,20-,23+,24-,35-/m0/s1
• InChIKey: PTONQSONQNQBMD-NRUXLEAHSA-N
• XLogP: 6.24
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178104730) is (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C=C1c2nn([C@@H](C)[C@@H]3CCCN3C)c3nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc(c23)N2C[C@@H](C)CC[C@H]12.

What is the InChIKey of (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is PTONQSONQNQBMD-NRUXLEAHSA-N. The full InChI is InChI=1S/C35H41N9OS/c1-18-11-12-23-19(2)28-26-33(43(23)17-18)38-32(39-34(26)44(40-28)20(3)24-9-7-15-42(24)4)29-21-8-5-13-35(30(21)45-41-29)14-6-10-25-27(35)22(16-36)31(37)46-25/h18,20,23-24H,2,5-15,17,37H2,1,3-4H3/t18-,20-,23+,24-,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 635.84 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[(4S,7R)-4-methyl-8-methylidene-11-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2,10,11,13,15-pentazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-14-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178104730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).