N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide

C41H46ClN9O4 — CID 170520406

About N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide

N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide (PubChem CID 170520406) has the molecular formula C41H46ClN9O4 and a molecular weight of 764.33 g/mol. Its IUPAC name is N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide
• PubChem CID: 170520406
• Molecular Formula: C41H46ClN9O4
• Molecular Weight: 764.33 g/mol
• Exact Mass: 763.34
• IUPAC Name: N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide
• SMILES: [C-]#[N+]c1cncc(C(=O)Nc2cc3cn(C4CCC(CN5CCC6(CC5)CCN(c5ccc(Cl)c(N7CCC(=O)NC7=O)c5)CC6)CC4)nc3cc2OC)c1
• InChI: InChI=1S/C41H46ClN9O4/c1-43-30-19-28(23-44-24-30)39(53)45-35-20-29-26-51(47-34(29)22-37(35)55-2)31-5-3-27(4-6-31)25-48-15-10-41(11-16-48)12-17-49(18-13-41)32-7-8-33(42)36(21-32)50-14-9-38(52)46-40(50)54/h7-8,19-24,26-27,31H,3-6,9-18,25H2,2H3,(H,45,53)(H,46,52,54)
• InChIKey: IEYPEMJUDRITSE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 129.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.33
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide?

The IUPAC name of N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide (CID 170520406) is N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide.

What is the SMILES notation for N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide?

The canonical SMILES for N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide is [C-]#[N+]c1cncc(C(=O)Nc2cc3cn(C4CCC(CN5CCC6(CC5)CCN(c5ccc(Cl)c(N7CCC(=O)NC7=O)c5)CC6)CC4)nc3cc2OC)c1.

What is the InChIKey of N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide?

The InChIKey is IEYPEMJUDRITSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN9O4/c1-43-30-19-28(23-44-24-30)39(53)45-35-20-29-26-51(47-34(29)22-37(35)55-2)31-5-3-27(4-6-31)25-48-15-10-41(11-16-48)12-17-49(18-13-41)32-7-8-33(42)36(21-32)50-14-9-38(52)46-40(50)54/h7-8,19-24,26-27,31H,3-6,9-18,25H2,2H3,(H,45,53)(H,46,52,54).

What are the key properties of N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide?

N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide has a molecular weight of 764.33 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide is sourced from PubChem (CID 170520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).