ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide

C77H106N16O4 — CID 162203957

About ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide

ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide (PubChem CID 162203957) has the molecular formula C77H106N16O4 and a molecular weight of 1319.80 g/mol. Its IUPAC name is ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide
• PubChem CID: 162203957
• Molecular Formula: C77H106N16O4
• Molecular Weight: 1319.80 g/mol
• Exact Mass: 1318.86
• IUPAC Name: ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide
• SMILES: CC.CC1CCC(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CCC4=O)CC1.CN1CCN(C2CCC(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CCC5=O)CC2)CC1.O=C(NC1CCC(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)CC1)c1ccccc1
• InChI: InChI=1S/C27H32N6O2.C26H38N6O.C22H30N4O.C2H6/c34-24(18-7-3-1-4-8-18)30-20-9-11-21(12-10-20)31-26-28-16-19-15-22-25(35)29-17-27(13-5-2-6-14-27)33(22)23(19)32-26;1-30-13-15-31(16-14-30)21-7-5-20(6-8-21)28-25-27-18-19-17-22-23(33)9-12-26(10-3-2-4-11-26)32(22)24(19)29-25;1-15-5-7-17(8-6-15)24-21-23-14-16-13-18-19(27)9-12-22(10-3-2-4-11-22)26(18)20(16)25-21;1-2/h1,3-4,7-8,15-16,20-21H,2,5-6,9-14,17H2,(H,29,35)(H,30,34)(H,28,31,32);17-18,20-21H,2-16H2,1H3,(H,27,28,29);13-15,17H,2-12H2,1H3,(H,23,24,25);1-2H3
• InChIKey: ZRYIKLZHCLRUQA-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 227.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.80
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide?

The IUPAC name of ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide (CID 162203957) is ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide.

What is the SMILES notation for ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide?

The canonical SMILES for ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide is CC.CC1CCC(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CCC4=O)CC1.CN1CCN(C2CCC(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CCC5=O)CC2)CC1.O=C(NC1CCC(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)CC1)c1ccccc1.

What is the InChIKey of ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide?

The InChIKey is ZRYIKLZHCLRUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C26H38N6O.C22H30N4O.C2H6/c34-24(18-7-3-1-4-8-18)30-20-9-11-21(12-10-20)31-26-28-16-19-15-22-25(35)29-17-27(13-5-2-6-14-27)33(22)23(19)32-26;1-30-13-15-31(16-14-30)21-7-5-20(6-8-21)28-25-27-18-19-17-22-23(33)9-12-26(10-3-2-4-11-26)32(22)24(19)29-25;1-15-5-7-17(8-6-15)24-21-23-14-16-13-18-19(27)9-12-22(10-3-2-4-11-22)26(18)20(16)25-21;1-2/h1,3-4,7-8,15-16,20-21H,2,5-6,9-14,17H2,(H,29,35)(H,30,34)(H,28,31,32);17-18,20-21H,2-16H2,1H3,(H,27,28,29);13-15,17H,2-12H2,1H3,(H,23,24,25);1-2H3.

What are the key properties of ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide?

ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide has a molecular weight of 1319.80 g/mol, XLogP of 14.11, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(4-methylcyclohexyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;N-[4-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]cyclohexyl]benzamide is sourced from PubChem (CID 162203957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).