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

C31H17N5O2 — CID 102203715

IUPAC5'-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
SMILESN#CC1=C(N)Oc2c(c3nc4cc5ccccc5cc4nc3c3ccccc23)C12C(=O)Nc1ccccc12
InChIInChI=1S/C31H17N5O2/c32-15-21-29(33)38-28-19-10-4-3-9-18(19)26-27(25(28)31(21)20-11-5-6-12-22(20)36-30(31)37)35-24-14-17-8-2-1-7-16(17)13-23(24)34-26/h1-14H,33H2,(H,36,37)
InChIKeyLVWXBXNUPUXKHF-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.41
Rot. Bonds

About 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

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 (PubChem CID 102203715) has the molecular formula C31H17N5O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5'-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
PubChem CID102203715
Molecular FormulaC31H17N5O2
Molecular Weight491.51 g/mol
Exact Mass491.14
IUPAC Name5'-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
SMILESN#CC1=C(N)Oc2c(c3nc4cc5ccccc5cc4nc3c3ccccc23)C12C(=O)Nc1ccccc12
InChIInChI=1S/C31H17N5O2/c32-15-21-29(33)38-28-19-10-4-3-9-18(19)26-27(25(28)31(21)20-11-5-6-12-22(20)36-30(31)37)35-24-14-17-8-2-1-7-16(17)13-23(24)34-26/h1-14H,33H2,(H,36,37)
InChIKeyLVWXBXNUPUXKHF-UHFFFAOYSA-N
XLogP5.41
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.41
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1=C(N)Oc2c(c3nc4cc5ccccc5cc4nc3c3ccccc23)C12C(=O)Nc1ccccc12.
What is the InChIKey of 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?
The InChIKey is LVWXBXNUPUXKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N5O2/c32-15-21-29(33)38-28-19-10-4-3-9-18(19)26-27(25(28)31(21)20-11-5-6-12-22(20)36-30(31)37)35-24-14-17-8-2-1-7-16(17)13-23(24)34-26/h1-14H,33H2,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 491.51 g/mol, XLogP of 5.41, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102203715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).