N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide

C23H31N5O2 — CID 3605338

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
SMILESCc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN(C)C3CCCCC3)n12
InChIInChI=1S/C23H31N5O2/c1-17-15-21(29)25-23-19-11-6-7-12-20(19)27(28(17)23)16-22(30)24-13-8-14-26(2)18-9-4-3-5-10-18/h6-7,11-12,15,18H,3-5,8-10,13-14,16H2,1-2H3,(H,24,30)
InChIKeyQXRBQKHLLVURGR-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.73
Rot. Bonds7

About N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide

N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide (PubChem CID 3605338) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
PubChem CID3605338
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
SMILESCc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN(C)C3CCCCC3)n12
InChIInChI=1S/C23H31N5O2/c1-17-15-21(29)25-23-19-11-6-7-12-20(19)27(28(17)23)16-22(30)24-13-8-14-26(2)18-9-4-3-5-10-18/h6-7,11-12,15,18H,3-5,8-10,13-14,16H2,1-2H3,(H,24,30)
InChIKeyQXRBQKHLLVURGR-UHFFFAOYSA-N
XLogP2.73
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide (CID 3605338) is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide is Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN(C)C3CCCCC3)n12.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The InChIKey is QXRBQKHLLVURGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17-15-21(29)25-23-19-11-6-7-12-20(19)27(28(17)23)16-22(30)24-13-8-14-26(2)18-9-4-3-5-10-18/h6-7,11-12,15,18H,3-5,8-10,13-14,16H2,1-2H3,(H,24,30).
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide has a molecular weight of 409.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide is sourced from PubChem (CID 3605338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).