3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide

C30H35N7O4 — CID 145052749

IUPAC3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
SMILESC=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(O[C@H]2CN(C(=O)CO)C[C@@H]2C)c(C#N)c1
InChIInChI=1S/C30H35N7O4/c1-21-15-37(29(39)17-38)16-28(21)41-27-8-3-22(13-23(27)14-31)30(32-2)34-20-33-24-4-6-25(7-5-24)35-9-11-36(12-10-35)26-18-40-19-26/h3-8,13,20-21,26,28,38H,2,9-12,15-19H2,1H3/b33-20+,34-30-/t21-,28-/m0/s1
InChIKeyRHIJVHOWXMMKEO-BGJYWRQNSA-N
MW557.66 g/mol
LogP2.10
Rot. Bonds8

About 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide

3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 145052749) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
PubChem CID145052749
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
SMILESC=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(O[C@H]2CN(C(=O)CO)C[C@@H]2C)c(C#N)c1
InChIInChI=1S/C30H35N7O4/c1-21-15-37(29(39)17-38)16-28(21)41-27-8-3-22(13-23(27)14-31)30(32-2)34-20-33-24-4-6-25(7-5-24)35-9-11-36(12-10-35)26-18-40-19-26/h3-8,13,20-21,26,28,38H,2,9-12,15-19H2,1H3/b33-20+,34-30-/t21-,28-/m0/s1
InChIKeyRHIJVHOWXMMKEO-BGJYWRQNSA-N
XLogP2.10
TPSA126.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
CID 145052773
2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262144
3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine
CID 145052816
2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979182
2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121247076
2-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979314
2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262327
2-[(3R,5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979184
2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979100
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;methane
CID 158009114
(3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]-3-fluoro-N-(2-hydroxyethyl)piperidine-1-carboxamide;2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(4S,5R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 162230054
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 137413194

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide (CID 145052749) is 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide is C=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(O[C@H]2CN(C(=O)CO)C[C@@H]2C)c(C#N)c1.
What is the InChIKey of 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is RHIJVHOWXMMKEO-BGJYWRQNSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-21-15-37(29(39)17-38)16-28(21)41-27-8-3-22(13-23(27)14-31)30(32-2)34-20-33-24-4-6-25(7-5-24)35-9-11-36(12-10-35)26-18-40-19-26/h3-8,13,20-21,26,28,38H,2,9-12,15-19H2,1H3/b33-20+,34-30-/t21-,28-/m0/s1.
What are the key properties of 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 557.66 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 145052749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).