N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde

C43H46FN7O4S — CID 142511833

About N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde

N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (PubChem CID 142511833) has the molecular formula C43H46FN7O4S and a molecular weight of 775.95 g/mol. Its IUPAC name is N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
• PubChem CID: 142511833
• Molecular Formula: C43H46FN7O4S
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.33
• IUPAC Name: N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
• SMILES: CNc1ccc(C(=O)N2CCc3c(sc(C(=O)Nc4c(C)cccc4C(C)N)c3F)-c3ncccc32)cc1.Cc1cnc(N2CC3(CCOCC3)C2)c(C=O)c1
• InChI: InChI=1S/C29H28FN5O2S.C14H18N2O2/c1-16-6-4-7-20(17(2)31)24(16)34-28(36)27-23(30)21-13-15-35(22-8-5-14-33-25(22)26(21)38-27)29(37)18-9-11-19(32-3)12-10-18;1-11-6-12(8-17)13(15-7-11)16-9-14(10-16)2-4-18-5-3-14/h4-12,14,17,32H,13,15,31H2,1-3H3,(H,34,36);6-8H,2-5,9-10H2,1H3
• InChIKey: HUBGCFNWVPVSJP-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?

The IUPAC name of N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (CID 142511833) is N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

What is the SMILES notation for N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?

The canonical SMILES for N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is CNc1ccc(C(=O)N2CCc3c(sc(C(=O)Nc4c(C)cccc4C(C)N)c3F)-c3ncccc32)cc1.Cc1cnc(N2CC3(CCOCC3)C2)c(C=O)c1.

What is the InChIKey of N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?

The InChIKey is HUBGCFNWVPVSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S.C14H18N2O2/c1-16-6-4-7-20(17(2)31)24(16)34-28(36)27-23(30)21-13-15-35(22-8-5-14-33-25(22)26(21)38-27)29(37)18-9-11-19(32-3)12-10-18;1-11-6-12(8-17)13(15-7-11)16-9-14(10-16)2-4-18-5-3-14/h4-12,14,17,32H,13,15,31H2,1-3H3,(H,34,36);6-8H,2-5,9-10H2,1H3.

What are the key properties of N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?

N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 775.95 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-aminoethyl)-6-methylphenyl]-5-fluoro-9-[4-(methylamino)benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 142511833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).