bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane

C93H111N21O10S — CID 158664031

About bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane

bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane (PubChem CID 158664031) has the molecular formula C93H111N21O10S and a molecular weight of 1715.11 g/mol. Its IUPAC name is bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane.

Molecular Properties

• Compound Name: bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane
• PubChem CID: 158664031
• Molecular Formula: C93H111N21O10S
• Molecular Weight: 1715.11 g/mol
• Exact Mass: 1713.85
• IUPAC Name: bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane
• SMILES: C.C.CN1CCC2(CCN(Cc3cnc4oc5c(N6CCOCC6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1.CN1CCC2(CCN(Cc3cnc4oc5c(N6CCOCC6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1.CN1CCC2(CCNC2)C1.CS(=O)(=O)O.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1
• InChI: InChI=1S/2C30H33N7O2.C22H17N5O3.C8H16N2.CH4O3S.2CH4/c2*1-35-9-6-30(18-35)7-10-36(19-30)17-20-15-23-25-26(39-29(23)32-16-20)28(37-11-13-38-14-12-37)34-27(33-25)22-3-2-4-24-21(22)5-8-31-24;28-12-13-10-16-18-19(30-22(16)24-11-13)21(27-6-8-29-9-7-27)26-20(25-18)15-2-1-3-17-14(15)4-5-23-17;1-10-5-3-8(7-10)2-4-9-6-8;1-5(2,3)4;;/h2*2-5,8,15-16,31H,6-7,9-14,17-19H2,1H3;1-5,10-12,23H,6-9H2;9H,2-7H2,1H3;1H3,(H,2,3,4);2*1H4
• InChIKey: WDCWMDAJPIQNBV-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 339.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.11
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane?

The IUPAC name of bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane (CID 158664031) is bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane.

What is the SMILES notation for bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane?

The canonical SMILES for bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane is C.C.CN1CCC2(CCN(Cc3cnc4oc5c(N6CCOCC6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1.CN1CCC2(CCN(Cc3cnc4oc5c(N6CCOCC6)nc(-c6cccc7[nH]ccc67)nc5c4c3)C2)C1.CN1CCC2(CCNC2)C1.CS(=O)(=O)O.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.

What is the InChIKey of bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane?

The InChIKey is WDCWMDAJPIQNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H33N7O2.C22H17N5O3.C8H16N2.CH4O3S.2CH4/c2*1-35-9-6-30(18-35)7-10-36(19-30)17-20-15-23-25-26(39-29(23)32-16-20)28(37-11-13-38-14-12-37)34-27(33-25)22-3-2-4-24-21(22)5-8-31-24;28-12-13-10-16-18-19(30-22(16)24-11-13)21(27-6-8-29-9-7-27)26-20(25-18)15-2-1-3-17-14(15)4-5-23-17;1-10-5-3-8(7-10)2-4-9-6-8;1-5(2,3)4;;/h2*2-5,8,15-16,31H,6-7,9-14,17-19H2,1H3;1-5,10-12,23H,6-9H2;9H,2-7H2,1H3;1H3,(H,2,3,4);2*1H4.

What are the key properties of bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane?

bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane has a molecular weight of 1715.11 g/mol, XLogP of 13.21, 11 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(1H-indol-4-yl)-12-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;methanesulfonic acid;2-methyl-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 158664031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).