N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide

C36H45N7O2 — CID 163839841

IUPACN'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide
SMILESC=CC(=O)N1CC2(CCN(C(=C)c3cc(C=C)c(-c4c(C)ccc5[nH]ncc45)c(OC)c3/N=C(\N)C3CCN(C)CC3)CC2)C1
InChIInChI=1S/C36H45N7O2/c1-7-25-19-27(24(4)42-17-13-36(14-18-42)21-43(22-36)30(44)8-2)33(39-35(37)26-11-15-41(5)16-12-26)34(45-6)32(25)31-23(3)9-10-29-28(31)20-38-40-29/h7-10,19-20,26H,1-2,4,11-18,21-22H2,3,5-6H3,(H2,37,39)(H,38,40)
InChIKeyOKZNVEZEPGIROZ-UHFFFAOYSA-N
MW607.80 g/mol
LogP5.60
Rot. Bonds8

About N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide

N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide (PubChem CID 163839841) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide
PubChem CID163839841
Molecular FormulaC36H45N7O2
Molecular Weight607.80 g/mol
Exact Mass607.36
IUPAC NameN'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide
SMILESC=CC(=O)N1CC2(CCN(C(=C)c3cc(C=C)c(-c4c(C)ccc5[nH]ncc45)c(OC)c3/N=C(\N)C3CCN(C)CC3)CC2)C1
InChIInChI=1S/C36H45N7O2/c1-7-25-19-27(24(4)42-17-13-36(14-18-42)21-43(22-36)30(44)8-2)33(39-35(37)26-11-15-41(5)16-12-26)34(45-6)32(25)31-23(3)9-10-29-28(31)20-38-40-29/h7-10,19-20,26H,1-2,4,11-18,21-22H2,3,5-6H3,(H2,37,39)(H,38,40)
InChIKeyOKZNVEZEPGIROZ-UHFFFAOYSA-N
XLogP5.60
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide?
The IUPAC name of N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide (CID 163839841) is N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide?
The canonical SMILES for N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide is C=CC(=O)N1CC2(CCN(C(=C)c3cc(C=C)c(-c4c(C)ccc5[nH]ncc45)c(OC)c3/N=C(\N)C3CCN(C)CC3)CC2)C1.
What is the InChIKey of N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide?
The InChIKey is OKZNVEZEPGIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-7-25-19-27(24(4)42-17-13-36(14-18-42)21-43(22-36)30(44)8-2)33(39-35(37)26-11-15-41(5)16-12-26)34(45-6)32(25)31-23(3)9-10-29-28(31)20-38-40-29/h7-10,19-20,26H,1-2,4,11-18,21-22H2,3,5-6H3,(H2,37,39)(H,38,40).
What are the key properties of N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide?
N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide has a molecular weight of 607.80 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-ethenyl-2-methoxy-3-(5-methyl-1H-indazol-4-yl)-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)ethenyl]phenyl]-1-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 163839841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).