5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile

C30H21N5O2 — CID 102203720

IUPAC5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile
SMILESCc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)Oc2c1c1nc3cc(C)c(C)cc3nc1c1ccccc21
InChIInChI=1S/C30H21N5O2/c1-14-8-9-21-19(10-14)30(29(36)35-21)20(13-31)28(32)37-27-18-7-5-4-6-17(18)25-26(24(27)30)34-23-12-16(3)15(2)11-22(23)33-25/h4-12H,32H2,1-3H3,(H,35,36)
InChIKeySPURRUGEWMJIHK-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.19
Rot. Bonds

About 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile

5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile (PubChem CID 102203720) has the molecular formula C30H21N5O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile.

Molecular Properties

Compound Name5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile
PubChem CID102203720
Molecular FormulaC30H21N5O2
Molecular Weight483.53 g/mol
Exact Mass483.17
IUPAC Name5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile
SMILESCc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)Oc2c1c1nc3cc(C)c(C)cc3nc1c1ccccc21
InChIInChI=1S/C30H21N5O2/c1-14-8-9-21-19(10-14)30(29(36)35-21)20(13-31)28(32)37-27-18-7-5-4-6-17(18)25-26(24(27)30)34-23-12-16(3)15(2)11-22(23)33-25/h4-12H,32H2,1-3H3,(H,35,36)
InChIKeySPURRUGEWMJIHK-UHFFFAOYSA-N
XLogP5.19
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile with MolForge

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Related Compounds

5'-amino-2-oxospiro[1H-indole-3,3'-6-oxa-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),4,8,10,12,14,16,18,20,22,24-dodecaene]-4'-carbonitrile
CID 102203715
5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile
CID 102203716
2'-amino-5,6'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299353
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile
CID 132550924
2'-amino-5-methyl-2-oxospiro[1H-indole-3,4'-6,7-dihydro-5H-pyrano[2,3-b]pyrrole]-3'-carbonitrile
CID 4047372
(3S)-2'-amino-8',10'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 98609919
(3R)-6'-amino-5-chloro-3'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1006141
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione
CID 122374997
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480

Frequently Asked Questions

What is the IUPAC name of 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile?
The IUPAC name of 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile (CID 102203720) is 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile.
What is the SMILES notation for 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile?
The canonical SMILES for 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile is Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)Oc2c1c1nc3cc(C)c(C)cc3nc1c1ccccc21.
What is the InChIKey of 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile?
The InChIKey is SPURRUGEWMJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2/c1-14-8-9-21-19(10-14)30(29(36)35-21)20(13-31)28(32)37-27-18-7-5-4-6-17(18)25-26(24(27)30)34-23-12-16(3)15(2)11-22(23)33-25/h4-12H,32H2,1-3H3,(H,35,36).
What are the key properties of 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile?
5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile has a molecular weight of 483.53 g/mol, XLogP of 5.19, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile is sourced from PubChem (CID 102203720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).